Dataset Viewer
name
stringlengths 6
20
| split
stringclasses 1
value | dataset
stringclasses 2
values | spec
stringlengths 6
20
| ionization
stringclasses 2
values | formula
stringlengths 4
17
| smiles
stringlengths 5
255
| inchikey
stringlengths 14
27
| instrument
stringclasses 7
values | fragments
listlengths 0
60
| mzs
listlengths 0
60
| intens
listlengths 0
60
| __index_level_0__
int64 0
231k
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|
MassSpecGymID0000001
|
train
|
MassSpecGym
|
MassSpecGymID0000001
|
[M+H]+
|
C16H17NO4
|
CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC
|
VFMQMACUYWGDOJ
|
Orbitrap
|
[
"C6H4O3",
"C14H15NO3",
"C7H8NO3",
"C13H12O",
"C7H6",
"C14H12O3",
"C7H7NO3",
"C13H13NO"
] |
[
125.0233,
246.1125,
155.0577,
185.0961,
91.0542,
229.0859,
154.0499,
200.107
] |
[
1,
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0.5961168973912376,
0.5910578223400392,
0.4952224199743437,
0.3770174294938394,
0.2829842399853392,
0.21223817998900443
] | 0 |
MassSpecGymID0000002
|
train
|
MassSpecGym
|
MassSpecGymID0000002
|
[M+H]+
|
C16H17NO4
|
CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC
|
VFMQMACUYWGDOJ
|
Orbitrap
|
[
"C14H15NO3",
"C6H4O3",
"C7H6",
"C14H12O3",
"C13H12O",
"C7H8NO3"
] |
[
246.1125,
125.0233,
91.0542,
229.0859,
185.0961,
155.0577
] |
[
1,
0.5303595773447306,
0.3148000938676784,
0.2721655269759087,
0.2550785468538369,
0.20010007506255473
] | 1 |
MassSpecGymID0000003
|
train
|
MassSpecGym
|
MassSpecGymID0000003
|
[M+H]+
|
C16H17NO4
|
CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC
|
VFMQMACUYWGDOJ
|
Orbitrap
|
[
"C6H4O3",
"C7H8NO3",
"C7H6",
"C13H12O",
"C14H15NO3",
"C7H7NO3",
"C14H12O3",
"C13H13NO",
"C12H9O",
"C12H8",
"C6H6O3",
"C4H4O"
] |
[
125.0233,
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91.0542,
185.0961,
246.1125,
154.0499,
229.0859,
200.107,
170.0726,
153.0699,
127.039,
69.0343
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[
1,
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0.2684624220856097,
0.24302069677099328,
0.20258588559186702,
0.19503342800155576,
0.18448315379468674
] | 2 |
MassSpecGymID0000004
|
train
|
MassSpecGym
|
MassSpecGymID0000004
|
[M+H]+
|
C16H17NO4
|
CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC
|
VFMQMACUYWGDOJ
|
Orbitrap
|
[
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"C11H8",
"C6H7NO2",
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] |
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111.0441,
154.0499,
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131.0491,
110.06,
112.0393,
141.0699,
126.055,
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[
1,
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0.19245008972987526,
0.18717648098795703,
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0.17615626878153112
] | 3 |
MassSpecGymID0000005
|
train
|
MassSpecGym
|
MassSpecGymID0000005
|
[M+H]+
|
C16H17NO4
|
CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC
|
VFMQMACUYWGDOJ
|
Orbitrap
|
[
"C14H15NO3",
"C6H4O3",
"C7H6",
"C14H12O3",
"C16H17NO4",
"C13H12O"
] |
[
246.1125,
125.0233,
91.0542,
229.0859,
288.123,
185.0961
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[
1,
0.429166848887684,
0.2794245480949698,
0.2550785468538369,
0.2511236011669613,
0.18717648098795703
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MassSpecGymID0000006
|
train
|
MassSpecGym
|
MassSpecGymID0000006
|
[M+H]+
|
C16H17NO4
|
CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC
|
VFMQMACUYWGDOJ
|
Orbitrap
|
[
"C7H8NO3",
"C6H4O3",
"C7H6",
"C6H5NO3",
"C4H4O",
"C12H9O",
"C12H8",
"C13H12O",
"C6H6O3",
"C8H9N",
"C13H13NO",
"C6H6O2",
"C7H7NO3",
"C12H9N",
"C9H6O",
"C6H7NO",
"C5H5NO2",
"C11H8",
"C6H7NO2",
"C12H8O"
] |
[
155.0577,
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170.0726,
153.0699,
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127.039,
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200.107,
111.0441,
154.0499,
168.0808,
131.0491,
110.06,
112.0393,
141.0699,
126.055,
169.0648
] |
[
1,
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0.6884825851101827,
0.4331706822950972,
0.42504773849533656,
0.35300865428484896,
0.3344414448001324,
0.31023004367726864,
0.30902355897245115,
0.27995094213093835,
0.23617878820927166,
0.22736435516588785,
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0.21460969223220092,
0.20459997556207088,
0.1979167754385666,
0.1957369663604706,
0.19057297814748028,
0.1867258418109288,
0.18010918910483162
] | 5 |
MassSpecGymID0000007
|
train
|
MassSpecGym
|
MassSpecGymID0000007
|
[M+H]+
|
C16H17NO4
|
CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC
|
VFMQMACUYWGDOJ
|
Orbitrap
|
[
"C6H4O3",
"C7H8NO3",
"C7H6",
"C13H12O",
"C14H15NO3",
"C7H7NO3",
"C14H12O3",
"C13H13NO",
"C12H9O",
"C12H8",
"C6H6O3",
"C4H4O"
] |
[
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185.0961,
246.1125,
154.0499,
229.0859,
200.107,
170.0726,
153.0699,
127.039,
69.0343
] |
[
1,
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0.27087153781820633,
0.24633712671864952,
0.20513198190433396,
0.19816816091390665,
0.1876758641914298
] | 6 |
MassSpecGymID0000008
|
train
|
MassSpecGym
|
MassSpecGymID0000008
|
[M+H]+
|
C16H17NO4
|
CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC
|
VFMQMACUYWGDOJ
|
Orbitrap
|
[
"C6H4O3",
"C14H15NO3",
"C7H8NO3",
"C13H12O",
"C7H6",
"C14H12O3",
"C7H7NO3",
"C13H13NO"
] |
[
125.0233,
246.1125,
155.0577,
185.0961,
91.0542,
229.0859,
154.0499,
200.107
] |
[
1,
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0.5920638394632796,
0.49672960451336096,
0.3792099418527948,
0.2859203560434269,
0.21510190608174537
] | 7 |
MassSpecGymID0000009
|
train
|
MassSpecGym
|
MassSpecGymID0000009
|
[M+H]+
|
C16H17NO4
|
CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC
|
VFMQMACUYWGDOJ
|
Orbitrap
|
[
"C14H15NO3",
"C6H4O3",
"C7H6",
"C14H12O3",
"C13H12O",
"C7H8NO3"
] |
[
246.1125,
125.0233,
91.0542,
229.0859,
185.0961,
155.0577
] |
[
1,
0.5312270418568693,
0.31672740645545655,
0.2746326273405984,
0.2581839654200082,
0.20322312860498926
] | 8 |
MassSpecGymID0000010
|
train
|
MassSpecGym
|
MassSpecGymID0000010
|
[M+H]+
|
C16H17NO4
|
CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC
|
VFMQMACUYWGDOJ
|
Orbitrap
|
[
"C14H15NO3",
"C6H4O3",
"C7H6",
"C14H12O3",
"C16H17NO4",
"C13H12O"
] |
[
246.1125,
125.0233,
91.0542,
229.0859,
288.123,
185.0961
] |
[
1,
0.43117418753909653,
0.2827131762051426,
0.25822478579718094,
0.25408439542797584,
0.19149336803137595
] | 9 |
MassSpecGymID0000011
|
train
|
MassSpecGym
|
MassSpecGymID0000011
|
[M+H]+
|
C16H17NO4
|
CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC
|
VFMQMACUYWGDOJ
|
QTOF
|
[
"C7H8NO3",
"C6H4O3",
"C13H12O",
"C6H5NO3",
"C7H7NO3",
"C12H8O4",
"C12H8",
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"C5H5NO2",
"C12H7",
"C13H13NO",
"C8H9N",
"C11H7O",
"C14H6N",
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"C9H11O3",
"C16H6NO2",
"C16H6N",
"C6H7NO2",
"C11H9",
"C14H15NO3",
"C11H8",
"C14H12O3"
] |
[
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168.078629,
245.046387,
213.061157,
126.056831,
142.081238,
246.113068,
141.071884,
229.086685
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[
1,
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0.3150715363099319,
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0.28719636457451464,
0.2807705767852486,
0.2781587006975022,
0.27552206582980626,
0.2728599544537922
] | 10 |
MassSpecGymID0000012
|
train
|
MassSpecGym
|
MassSpecGymID0000012
|
[M+H]+
|
C18H22O5
|
C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1
|
MBMQEIFVQACCCH
|
Orbitrap
|
[
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"C11H8O",
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"C8H10",
"C17H13O2",
"C8H12O",
"C18H18O3",
"C14H14O2",
"C14H10O2",
"C15H14O3"
] |
[
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107.0855,
250.0988,
125.0961,
283.1329,
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243.1016
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[
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0.21223817998900443,
0.2098667292451189,
0.20746817356655706,
0.20504156174308186,
0.20258588559186702
] | 11 |
MassSpecGymID0000013
|
train
|
MassSpecGym
|
MassSpecGymID0000013
|
[M+H]+
|
C18H22O5
|
C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1
|
MBMQEIFVQACCCH
|
Orbitrap
|
[
"C18H22O5",
"C18H20O4",
"C18H18O3",
"C6H8O",
"C5H8O",
"C13H10O4",
"C12H10O2",
"C18H16O2",
"C13H12O3",
"C17H20O2",
"C13H12O5",
"C17H18O2",
"C8H4O4"
] |
[
319.154,
301.1434,
283.1329,
97.0648,
85.0648,
231.0652,
187.0754,
265.1223,
217.0859,
257.1536,
249.0757,
255.138,
165.0182
] |
[
1,
0.9272862879714441,
0.8010253689126466,
0.36760731104690386,
0.34945975751454145,
0.33928618468059546,
0.3083749261776889,
0.2916934779611726,
0.24710536429033883,
0.22594479646818832,
0.2098667292451189,
0.20746817356655706,
0.18448315379468674
] | 12 |
MassSpecGymID0000014
|
train
|
MassSpecGym
|
MassSpecGymID0000014
|
[M+H]+
|
C18H22O5
|
C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1
|
MBMQEIFVQACCCH
|
Orbitrap
|
[
"C18H18O3",
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"C6H8O",
"C13H10O4",
"C12H10O2",
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"C14H12O3",
"C8H4O4",
"C11H8O3",
"C8H12O",
"C15H12O3",
"C12H8O2"
] |
[
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241.0859,
185.0597
] |
[
1,
0.9632901577032373,
0.7473677532236446,
0.5808074873289233,
0.5179462020985078,
0.5091750772173156,
0.42329561677293465,
0.40020015012510946,
0.3318284347522227,
0.3148000938676784,
0.313206159099878,
0.3083749261776889,
0.2647075179704386,
0.25310879886733306,
0.25310879886733306,
0.24302069677099328,
0.24095239790891906,
0.23676160173485913,
0.23033248371224813,
0.2169033126696018,
0.19758299278793973,
0.19758299278793973
] | 13 |
MassSpecGymID0000015
|
train
|
MassSpecGym
|
MassSpecGymID0000015
|
[M+H]+
|
C18H22O5
|
C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1
|
MBMQEIFVQACCCH
|
Orbitrap
|
[
"C12H10O2",
"C12H10O3",
"C5H8",
"C6H8O",
"C12H8O2",
"C18H18O3",
"C11H8O3",
"C13H10O4",
"C18H16O2",
"C12H12O3",
"C5H8O",
"C15H12O3",
"C18H20O4",
"C13H10O3",
"C14H12O3",
"C13H8O3",
"C17H18O2",
"C14H10O3",
"C11H10O2",
"C10H8O3",
"C10H8O2",
"C14H12O2",
"C13H12O3",
"C8H4O4",
"C8H12O",
"C13H10O2",
"C16H16O2",
"C11H8O4",
"C15H12O2",
"C12H12O4",
"C11H8O",
"C13H12O2",
"C15H14O3",
"C10H6O3",
"C7H6O2",
"C14H14O2",
"C11H12O2",
"C8H10",
"C11H8O2",
"C16H14O2",
"C13H12O5",
"C7H10",
"C10H10O2",
"C9H10",
"C10H10",
"C6H8"
] |
[
187.0754,
203.0703,
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283.1329,
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231.0652,
265.1223,
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85.0648,
241.0859,
301.1434,
215.0703,
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213.0546,
255.138,
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175.0754,
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161.0597,
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165.0182,
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241.1223,
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201.091,
243.1016,
175.039,
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215.1067,
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107.0855,
173.0597,
239.1067,
249.0757,
95.0855,
163.0754,
119.0855,
131.0855,
81.0699
] |
[
1,
0.7991486962002996,
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0.7221644698553935,
0.6829835038025929,
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0.5461669143204285,
0.4628328145391316,
0.43495883620084,
0.43495883620084,
0.39262469885904294,
0.39134786718871123,
0.3887816239885203,
0.3662432717936729,
0.3648741332749324,
0.3634998378708471,
0.348024598442583,
0.30674760650100286,
0.3034667891089437,
0.3018130068288825,
0.29847795410899125,
0.2967963747893294,
0.2829842399853392,
0.27762758702455537,
0.2684624220856097,
0.2570332003186866,
0.2511236011669613,
0.24710536429033883,
0.24302069677099328,
0.23249527748763857,
0.22371868507134143,
0.2169033126696018,
0.214583424443842,
0.214583424443842,
0.20746817356655706,
0.20258588559186702,
0.20010007506255473,
0.19503342800155576,
0.19245008972987526,
0.1898315991504998,
0.1898315991504998,
0.18448315379468674,
0.18174991893542355,
0.18174991893542355,
0.17897494805707315
] | 14 |
MassSpecGymID0000016
|
train
|
MassSpecGym
|
MassSpecGymID0000016
|
[M+H]+
|
C18H22O5
|
C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1
|
MBMQEIFVQACCCH
|
Orbitrap
|
[
"C12H10O2",
"C18H18O3",
"C6H8O",
"C5H8",
"C12H10O3",
"C13H10O4",
"C18H20O4",
"C12H8O2",
"C18H16O2",
"C11H8O3",
"C5H8O",
"C12H12O3",
"C13H10O3",
"C17H18O2",
"C14H12O3",
"C15H12O3",
"C13H12O3",
"C13H8O3",
"C14H10O3",
"C8H12O",
"C8H4O4",
"C10H8O3",
"C12H12O4",
"C14H12O2",
"C10H8O2",
"C13H12O5",
"C13H10O2",
"C16H16O2",
"C15H12O2",
"C11H8O4",
"C13H12O2",
"C11H10O2",
"C15H14O3",
"C16H14O2",
"C7H6O2",
"C14H14O3",
"C18H22O5",
"C14H14O2",
"C7H10",
"C10H10O2",
"C9H10",
"C8H10",
"C15H14O4",
"C11H8O",
"C17H20O2"
] |
[
187.0754,
283.1329,
97.0648,
69.0699,
203.0703,
231.0652,
301.1434,
185.0597,
265.1223,
189.0546,
85.0648,
205.0859,
215.0703,
255.138,
229.0859,
241.0859,
217.0859,
213.0546,
227.0703,
125.0961,
165.0182,
177.0546,
221.0808,
213.091,
161.0597,
249.0757,
199.0754,
241.1223,
225.091,
205.0495,
201.091,
175.0754,
243.1016,
239.1067,
123.0441,
231.0978,
319.154,
215.1034,
95.0855,
163.0754,
119.0855,
107.0855,
259.0965,
157.0648,
257.1536
] |
[
1,
0.9904448399486874,
0.8704928246446134,
0.7207770248277338,
0.7137993482131442,
0.7088741090648625,
0.643750273331526,
0.6143104893922757,
0.5615294429638711,
0.5208370870735601,
0.49924868477468143,
0.4529958114654099,
0.42329561677293465,
0.41614080930998965,
0.4137283784938751,
0.39006685600311153,
0.3621203268681988,
0.3436831653108981,
0.3333333333333333,
0.3001501125938321,
0.29340430481860025,
0.2899725574672267,
0.2812100266332605,
0.2721655269759087,
0.26280994857324,
0.2511236011669613,
0.24912258440788154,
0.24710536429033883,
0.24710536429033883,
0.23033248371224813,
0.22371868507134143,
0.22147019900891643,
0.2169033126696018,
0.20746817356655706,
0.20258588559186702,
0.20258588559186702,
0.20258588559186702,
0.20010007506255473,
0.19503342800155576,
0.18448315379468674,
0.18174991893542355,
0.18174991893542355,
0.18174991893542355,
0.17615626878153112,
0.17615626878153112
] | 15 |
MassSpecGymID0000017
|
train
|
MassSpecGym
|
MassSpecGymID0000017
|
[M+H]+
|
C18H22O5
|
C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1
|
MBMQEIFVQACCCH
|
Orbitrap
|
[
"C18H18O3",
"C18H20O4",
"C13H10O4",
"C12H10O2"
] |
[
283.1325,
301.1433,
231.0654,
187.0757
] |
[
1,
0.9632901577032373,
0.9517908940024095,
0.7846117610739821
] | 16 |
MassSpecGymID0000018
|
train
|
MassSpecGym
|
MassSpecGymID0000018
|
[M+H]+
|
C18H22O5
|
C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1
|
MBMQEIFVQACCCH
|
Orbitrap
|
[
"C12H10O2",
"C12H10O3",
"C13H10O4",
"C12H8O2",
"C5H8",
"C18H18O3",
"C11H8O3",
"C12H12O3",
"C6H8O",
"C18H20O4"
] |
[
187.0753,
203.0704,
231.0653,
185.0599,
69.0698,
283.1333,
189.055,
205.0853,
97.0648,
301.1428
] |
[
1,
0.8316800416576627,
0.7520409334375128,
0.7046250751261245,
0.6807815093430957,
0.6335624684286478,
0.6191796051093603,
0.562420053266521,
0.5369248441712194,
0.468208521087794
] | 17 |
MassSpecGymID0000019
|
train
|
MassSpecGym
|
MassSpecGymID0000019
|
[M+H]+
|
C18H22O5
|
C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1
|
MBMQEIFVQACCCH
|
Orbitrap
|
[
"C12H8O2",
"C12H10O3",
"C12H10O2",
"C11H8O",
"C5H8",
"C11H8O3",
"C11H10O2",
"C10H8O2"
] |
[
185.0599,
203.0702,
187.075,
157.065,
69.0698,
189.0546,
175.0751,
161.06
] |
[
1,
0.944400281603035,
0.7613012410206486,
0.7493741132181986,
0.7406406338762062,
0.7290620903129799,
0.6785723693611909,
0.5189116199019533
] | 18 |
MassSpecGymID0000020
|
train
|
MassSpecGym
|
MassSpecGymID0000020
|
[M+H]+
|
C18H22O5
|
C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1
|
MBMQEIFVQACCCH
|
Orbitrap
|
[
"C18H22O5",
"C18H20O4",
"C18H18O3"
] |
[
319.1541,
301.1433,
283.133
] |
[
1,
0.3703203169381031,
0.23033248371224813
] | 19 |
MassSpecGymID0000021
|
train
|
MassSpecGym
|
MassSpecGymID0000021
|
[M+H]+
|
C18H22O5
|
C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1
|
MBMQEIFVQACCCH
|
Orbitrap
|
[
"C18H22O5",
"C18H20O4",
"C18H18O3",
"C13H10O4",
"C12H10O2"
] |
[
319.1538,
301.1436,
283.1329,
231.0651,
187.0748
] |
[
1,
0.9884214571613553,
0.7814157732031077,
0.6215998603493942,
0.40393460258210506
] | 20 |
MassSpecGymID0000022
|
train
|
MassSpecGym
|
MassSpecGymID0000022
|
[M+H]+
|
C18H22O5
|
C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1
|
MBMQEIFVQACCCH
|
Orbitrap
|
[
"C18H18O3",
"C12H10O2",
"C13H10O4",
"C12H10O3",
"C18H20O4",
"C6H8O",
"C12H8O2",
"C11H8O3",
"C5H8",
"C12H12O3"
] |
[
283.133,
187.0754,
231.0652,
203.0701,
301.1434,
97.0648,
185.06,
189.0546,
69.0697,
205.0858
] |
[
1,
0.9924640975798494,
0.840062917706588,
0.7846117610739821,
0.7318029349049754,
0.6873663306217962,
0.626412318199756,
0.6134952130020057,
0.609402470762444,
0.5825284021739535
] | 21 |
MassSpecGymID0000023
|
train
|
MassSpecGym
|
MassSpecGymID0000023
|
[M+H]+
|
C18H22O5
|
C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1
|
MBMQEIFVQACCCH
|
Orbitrap
|
[
"C12H8O2",
"C12H10O3",
"C12H10O2",
"C5H8",
"C11H10O2",
"C11H8O",
"C11H8O3",
"C10H8O2"
] |
[
185.0598,
203.0702,
187.0753,
69.0698,
175.0756,
157.0649,
189.0555,
161.06
] |
[
1,
0.977217966962824,
0.817109336421796,
0.6873663306217962,
0.6248122841225118,
0.5833869559223452,
0.5694947974514994,
0.5189116199019533
] | 22 |
MassSpecGymID0000026
|
train
|
MassSpecGym
|
MassSpecGymID0000026
|
[M+H]+
|
C18H22O5
|
C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1
|
MBMQEIFVQACCCH
|
Orbitrap
|
[
"C12H10O2",
"C12H10O3",
"C12H8O2",
"C13H10O4",
"C5H8",
"C12H12O3",
"C11H8O3"
] |
[
187.076,
203.0703,
185.06,
231.0649,
69.0698,
205.0864,
189.0545
] |
[
1,
0.9863939238321437,
0.7826957343774225,
0.7242406537363976,
0.6468527022579549,
0.5597439712165851,
0.5525443921580467
] | 23 |
MassSpecGymID0000027
|
train
|
MassSpecGym
|
MassSpecGymID0000027
|
[M+H]+
|
C18H22O5
|
C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1
|
MBMQEIFVQACCCH
|
Orbitrap
|
[
"C18H22O5",
"C18H20O4",
"C18H18O3",
"C13H10O4"
] |
[
319.154,
301.144,
283.1331,
231.065
] |
[
1,
0.6613905332233275,
0.42092419409815013,
0.2346381364038145
] | 24 |
MassSpecGymID0000032
|
train
|
MassSpecGym
|
MassSpecGymID0000032
|
[M+H]+
|
C18H22O5
|
C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1
|
MBMQEIFVQACCCH
|
Orbitrap
|
[
"C12H8O2",
"C12H10O3",
"C12H10O2",
"C11H8O",
"C5H8",
"C11H8O3",
"C11H10O2",
"C10H8O2"
] |
[
185.0599,
203.0702,
187.075,
157.065,
69.0698,
189.0546,
175.0751,
161.06
] |
[
1,
0.9449130594927768,
0.7618873407532114,
0.7494292361524202,
0.7411748444193178,
0.7297235983576247,
0.679119002826456,
0.5195379004461561
] | 25 |
MassSpecGymID0000033
|
train
|
MassSpecGym
|
MassSpecGymID0000033
|
[M+H]+
|
C18H22O5
|
C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1
|
MBMQEIFVQACCCH
|
Orbitrap
|
[
"C12H8O2",
"C12H10O3",
"C12H10O2",
"C5H8",
"C11H10O2",
"C11H8O",
"C11H8O3",
"C10H8O2"
] |
[
185.0598,
203.0702,
187.0753,
69.0698,
175.0756,
157.0649,
189.0555,
161.06
] |
[
1,
0.9774486533828772,
0.8176593606141863,
0.6875450603415023,
0.6251113500809276,
0.5835743825768914,
0.5697998244997975,
0.5192026964490843
] | 26 |
MassSpecGymID0000035
|
train
|
MassSpecGym
|
MassSpecGymID0000035
|
[M+H]+
|
C18H22O5
|
C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1
|
MBMQEIFVQACCCH
|
Orbitrap
|
[
"C12H10O2",
"C12H10O3",
"C12H8O2",
"C13H10O4",
"C5H8",
"C12H12O3",
"C11H8O3"
] |
[
187.076,
203.0703,
185.06,
231.0649,
69.0698,
205.0864,
189.0545
] |
[
1,
0.9864420611470296,
0.7829070187448827,
0.7245899392069973,
0.6473650515744575,
0.5600392396966484,
0.5533075365472623
] | 27 |
MassSpecGymID0000036
|
train
|
MassSpecGym
|
MassSpecGymID0000036
|
[M+H]+
|
C18H22O5
|
C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1
|
MBMQEIFVQACCCH
|
Orbitrap
|
[
"C12H10O2",
"C12H10O3",
"C13H10O4",
"C12H8O2",
"C5H8",
"C18H18O3",
"C11H8O3",
"C12H12O3",
"C6H8O",
"C18H20O4"
] |
[
187.0753,
203.0704,
231.0653,
185.0599,
69.0698,
283.1333,
189.055,
205.0853,
97.0648,
301.1428
] |
[
1,
0.8320085396196364,
0.7526249132203903,
0.7051468641354083,
0.681134648949824,
0.6341853120342665,
0.6199323995404661,
0.562922108288527,
0.5376669229178972,
0.46851824937775904
] | 28 |
MassSpecGymID0000037
|
train
|
MassSpecGym
|
MassSpecGymID0000037
|
[M+H]+
|
C18H22O5
|
C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1
|
MBMQEIFVQACCCH
|
Orbitrap
|
[
"C18H18O3",
"C12H10O2",
"C13H10O4",
"C12H10O3",
"C18H20O4",
"C6H8O",
"C12H8O2",
"C11H8O3",
"C5H8",
"C12H12O3"
] |
[
283.133,
187.0754,
231.0652,
203.0701,
301.1434,
97.0648,
185.06,
189.0546,
69.0697,
205.0858
] |
[
1,
0.9925374249870883,
0.8405118500056975,
0.7851648616691911,
0.7320469110651311,
0.6880611092046985,
0.6271263827969606,
0.6138265634525766,
0.6094801801535469,
0.5829755140655566
] | 29 |
MassSpecGymID0000038
|
train
|
MassSpecGym
|
MassSpecGymID0000038
|
[M+H]+
|
C18H22O5
|
C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1
|
MBMQEIFVQACCCH
|
Orbitrap
|
[
"C18H18O3",
"C18H20O4",
"C13H10O4",
"C12H10O2"
] |
[
283.1325,
301.1433,
231.0654,
187.0757
] |
[
1,
0.9637242136628092,
0.9519461119202074,
0.7846263824266936
] | 30 |
MassSpecGymID0000039
|
train
|
MassSpecGym
|
MassSpecGymID0000039
|
[M+H]+
|
C18H22O5
|
C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1
|
MBMQEIFVQACCCH
|
Orbitrap
|
[
"C18H22O5",
"C18H20O4",
"C18H18O3",
"C13H10O4",
"C12H10O2"
] |
[
319.1538,
301.1436,
283.1329,
231.0651,
187.0748
] |
[
1,
0.9885305002881803,
0.7817133426007259,
0.6219402302472481,
0.4048093131339742
] | 31 |
MassSpecGymID0000040
|
train
|
MassSpecGym
|
MassSpecGymID0000040
|
[M+H]+
|
C18H22O5
|
C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1
|
MBMQEIFVQACCCH
|
Orbitrap
|
[
"C18H22O5",
"C18H20O4",
"C18H18O3",
"C13H10O4"
] |
[
319.154,
301.144,
283.1331,
231.065
] |
[
1,
0.6615958433968581,
0.42152550338028183,
0.2353781425706304
] | 32 |
MassSpecGymID0000041
|
train
|
MassSpecGym
|
MassSpecGymID0000041
|
[M+H]+
|
C18H22O5
|
C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1
|
MBMQEIFVQACCCH
|
Orbitrap
|
[
"C18H22O5",
"C18H20O4",
"C18H18O3"
] |
[
319.1541,
301.1433,
283.133
] |
[
1,
0.3706040474684539,
0.23149598268652527
] | 33 |
MassSpecGymID0000043
|
train
|
MassSpecGym
|
MassSpecGymID0000043
|
[M+H]+
|
C18H22O5
|
CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1
|
MBMQEIFVQACCCH
| null |
[
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"C14H14O4",
"C12H10O4",
"C10H12",
"C15H14O3",
"C8H8O4",
"C10H8O3"
] |
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0.04005109236962208,
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MassSpecGymID0000044
|
train
|
MassSpecGym
|
MassSpecGymID0000044
|
[M+H]+
|
C18H22O5
|
C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1
|
MBMQEIFVQACCCH
|
Orbitrap
|
[
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"C17H13O2",
"C8H12O",
"C18H18O3",
"C14H14O2",
"C14H10O2",
"C13H12O3"
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MassSpecGymID0000045
|
train
|
MassSpecGym
|
MassSpecGymID0000045
|
[M+H]+
|
C18H22O5
|
C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1
|
MBMQEIFVQACCCH
|
Orbitrap
|
[
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"C12H8O2",
"C18H18O3",
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"C9H10",
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MassSpecGymID0000046
|
train
|
MassSpecGym
|
MassSpecGymID0000046
|
[M+H]+
|
C18H22O5
|
C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1
|
MBMQEIFVQACCCH
|
Orbitrap
|
[
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"C13H10O4",
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"C9H10",
"C8H10",
"C17H20O2",
"C11H8O"
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] | 37 |
MassSpecGymID0000047
|
train
|
MassSpecGym
|
MassSpecGymID0000047
|
[M+H]+
|
C18H22O5
|
C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1
|
MBMQEIFVQACCCH
|
Orbitrap
|
[
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"C18H22O5",
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"C8H12O",
"C12H8O2",
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[
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[
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] | 38 |
MassSpecGymID0000048
|
train
|
MassSpecGym
|
MassSpecGymID0000048
|
[M+H]+
|
C18H22O5
|
C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1
|
MBMQEIFVQACCCH
|
Orbitrap
|
[
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"C6H8O",
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"C18H16O2",
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"C17H18O2",
"C8H4O4"
] |
[
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[
1,
0.9274672716597605,
0.8015858469309447,
0.3689698090630181,
0.35109352030477575,
0.3413662402757484,
0.31141192976506216,
0.29447565264381365,
0.24973415865676046,
0.22981644849749114,
0.21306569409456794,
0.21151094534326115,
0.18784291309495815
] | 39 |
MassSpecGymID0000049
|
train
|
MassSpecGym
|
MassSpecGymID0000049
|
[M+H]+
|
C18H22O5
|
CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1
|
MBMQEIFVQACCCH
|
Orbitrap
|
[
"C18H20O4",
"C18H18O3",
"C13H10O4",
"C13H12O5",
"C17H20O2",
"C13H12O3",
"C18H16O2",
"C12H10O2",
"C17H18O2",
"C17H22O3",
"C12H10O3",
"C12H12O3",
"C13H12O4",
"C11H8O4",
"C11H8O3",
"C12H12O4",
"C13H12O2",
"C13H10O3",
"C15H14O4",
"C10H14O",
"C14H12O3",
"C10H16",
"C11H10O2",
"C14H12O4",
"C14H14O2",
"C16H14O2",
"C10H8O2",
"C15H16O5",
"C17H16O5",
"C14H14O3",
"C6H8O",
"C9H8O2",
"C17H20O3",
"C13H8O3",
"C10H8O4",
"C15H12O3",
"C14H14O4",
"C12H10O4",
"C10H12",
"C15H14O3",
"C8H8O4",
"C10H8O3"
] |
[
301.142151,
283.131805,
231.064407,
249.074905,
257.15271,
217.085159,
265.121368,
187.074661,
255.137054,
275.163208,
203.069489,
205.085175,
233.079819,
205.048691,
189.053833,
221.080139,
201.090363,
215.069489,
259.09549,
151.111115,
229.08519,
137.131912,
175.0746,
245.080032,
215.105927,
239.105804,
161.059067,
277.106323,
301.103973,
231.10054,
97.064262,
149.059143,
273.147675,
213.053665,
193.04892,
241.084885,
247.095734,
219.064377,
133.100632,
243.100784,
169.048523,
177.053635
] |
[
1,
0.7211473354900517,
0.4419212749062348,
0.4133226563726409,
0.25726304196953725,
0.20248861232448065,
0.18012945175476372,
0.13702759419238983,
0.13310866247327502,
0.13209116154713427,
0.12073676579993087,
0.11224938304150513,
0.10533226935056017,
0.10091811926062114,
0.08300146522383191,
0.07793414385229407,
0.07510096642753337,
0.0708840924555589,
0.0678478558386841,
0.06677091610222277,
0.0651406871726768,
0.05955785369295606,
0.05677815409902957,
0.054868425895804956,
0.05467359207828617,
0.05410027920789088,
0.052252147456069535,
0.05187200208317486,
0.051103772345510376,
0.049883236454672256,
0.04829454976620623,
0.04670584692214771,
0.04666277104309473,
0.04478114624480824,
0.04413208706008853,
0.04381752742055199,
0.04362342162224349,
0.04077456701951956,
0.04055472722303121,
0.04005113592219044,
0.03982151802308204,
0.039362724704135266
] | 40 |
MassSpecGymID0000050
|
train
|
MassSpecGym
|
MassSpecGymID0000050
|
[M+H]+
|
C18H22O5
|
C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1
|
MBMQEIFVQACCCH
|
QTOF
|
[
"C18H18O3",
"C12H10O2",
"C18H20O4",
"C6H8O",
"C5H8",
"C12H8O2",
"C13H10O4",
"C12H10O3",
"C18H16O2",
"C5H8O",
"C8H12O",
"C11H8O3",
"C3H2O"
] |
[
283.132996,
187.074005,
301.144012,
97.065002,
69.069,
185.059006,
231.065002,
203.070999,
265.122986,
85.065002,
125.096001,
189.057007,
55.021
] |
[
1,
0.9163733961399482,
0.6982444896735024,
0.6313742784396055,
0.6147712933821512,
0.575496886867952,
0.5206124535991914,
0.5133920000689391,
0.45602521912385513,
0.34889759723993713,
0.3239565576745677,
0.3144914793573312,
0.28542699305611874
] | 41 |
MassSpecGymID0000052
|
train
|
MassSpecGym
|
MassSpecGymID0000052
|
[M+H]+
|
C22H23N5O4
|
CC(C)(C=C)C1(C2=CC=CC=C2N(C1=O)O)CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3
|
GIYROBMIPLLHQE
|
Orbitrap
|
[
"C8H7N4O2",
"C5H6N3"
] |
[
192.0642,
109.0634
] |
[
1,
0.20746817356655706
] | 42 |
MassSpecGymID0000053
|
train
|
MassSpecGym
|
MassSpecGymID0000053
|
[M+H]+
|
C22H23N5O4
|
CC(C)(C=C)C1(C2=CC=CC=C2N(C1=O)O)CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3
|
GIYROBMIPLLHQE
|
Orbitrap
|
[
"C22H23N5O4",
"C17H14N5O4",
"C8H7N4O2"
] |
[
422.1823,
353.1118,
192.0642
] |
[
1,
0.36760731104690386,
0.35231253756306224
] | 43 |
MassSpecGymID0000054
|
train
|
MassSpecGym
|
MassSpecGymID0000054
|
[M+H]+
|
C22H23N5O4
|
CC(C)(C=C)C1(C2=CC=CC=C2N(C1=O)O)CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3
|
GIYROBMIPLLHQE
|
Orbitrap
|
[
"C8H7N4O2",
"C5H6N3",
"C7H7N4O",
"C5H4N3",
"C5H5N3",
"C6H6N3O",
"C4H5N2",
"C7H6N4O"
] |
[
192.0642,
109.0634,
164.0693,
107.0478,
108.0556,
137.0584,
82.0525,
163.0614
] |
[
1,
0.7775632479770406,
0.2812100266332605,
0.2812100266332605,
0.2721655269759087,
0.26280994857324,
0.22147019900891643,
0.18174991893542355
] | 44 |
MassSpecGymID0000055
|
train
|
MassSpecGym
|
MassSpecGymID0000055
|
[M+H]+
|
C22H23N5O4
|
CC(C)(C=C)C1(C2=CC=CC=C2N(C1=O)O)CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3
|
GIYROBMIPLLHQE
|
Orbitrap
|
[
"C8H7N4O2",
"C22H23N5O4",
"C17H14N5O4"
] |
[
192.0642,
422.1823,
353.1118
] |
[
1,
0.6406328202725883,
0.4931969619160719
] | 45 |
MassSpecGymID0000056
|
train
|
MassSpecGym
|
MassSpecGymID0000056
|
[M+H]+
|
C22H23N5O4
|
CC(C)(C=C)C1(C2=CC=CC=C2N(C1=O)O)CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3
|
GIYROBMIPLLHQE
|
Orbitrap
|
[
"C8H7N4O2",
"C5H6N3",
"C7H7N4O",
"C5H4N3",
"C5H5N3",
"C6H6N3O",
"C4H5N2",
"C7H6N4O"
] |
[
192.0642,
109.0634,
164.0693,
107.0478,
108.0556,
137.0584,
82.0525,
163.0614
] |
[
1,
0.7778617550696268,
0.283920217666865,
0.28324076330923836,
0.27468569311123575,
0.26579251306235097,
0.2250738545455691,
0.18576746216708673
] | 46 |
MassSpecGymID0000057
|
train
|
MassSpecGym
|
MassSpecGymID0000057
|
[M+H]+
|
C22H23N5O4
|
CC(C)(C=C)C1(C2=CC=CC=C2N(C1=O)O)CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3
|
GIYROBMIPLLHQE
|
Orbitrap
|
[
"C8H7N4O2",
"C5H6N3"
] |
[
192.0642,
109.0634
] |
[
1,
0.2107398633386669
] | 47 |
MassSpecGymID0000058
|
train
|
MassSpecGym
|
MassSpecGymID0000058
|
[M+H]+
|
C22H23N5O4
|
CC(C)(C=C)C1(C2=CC=CC=C2N(C1=O)O)CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3
|
GIYROBMIPLLHQE
|
Orbitrap
|
[
"C8H7N4O2"
] |
[
192.0642
] |
[
1
] | 48 |
MassSpecGymID0000059
|
train
|
MassSpecGym
|
MassSpecGymID0000059
|
[M+H]+
|
C22H23N5O4
|
CC(C)(C=C)C1(C2=CC=CC=C2N(C1=O)O)CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3
|
GIYROBMIPLLHQE
|
Orbitrap
|
[
"C8H7N4O2",
"C22H23N5O4",
"C17H14N5O4"
] |
[
192.0642,
422.1823,
353.1118
] |
[
1,
0.6413786946882474,
0.49433535176032073
] | 49 |
MassSpecGymID0000060
|
train
|
MassSpecGym
|
MassSpecGymID0000060
|
[M+H]+
|
C22H23N5O4
|
CC(C)(C=C)C1(C2=CC=CC=C2N(C1=O)O)CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3
|
GIYROBMIPLLHQE
|
Orbitrap
|
[
"C22H23N5O4",
"C17H14N5O4",
"C8H7N4O2"
] |
[
422.1823,
353.1118,
192.0642
] |
[
1,
0.3690375997103818,
0.353915456006092
] | 50 |
MassSpecGymID0000061
|
train
|
MassSpecGym
|
MassSpecGymID0000061
|
[M+H]+
|
C10H12O4
|
C[C@@H]1C[C@H]2[C@H](O2)/C=C\C(=O)CC(=O)O1
|
MXRJZFNJVFPSQN
|
Orbitrap
|
[
"C8H10O3",
"C10H12O4",
"C8H8O2",
"C4H4O2"
] |
[
155.0703,
197.0808,
137.0597,
85.0284
] |
[
1,
0.568615268281923,
0.23249527748763857,
0.23249527748763857
] | 51 |
MassSpecGymID0000062
|
train
|
MassSpecGym
|
MassSpecGymID0000062
|
[M+H]+
|
C10H12O4
|
C[C@@H]1C[C@H]2[C@H](O2)/C=C\C(=O)CC(=O)O1
|
MXRJZFNJVFPSQN
|
Orbitrap
|
[
"C8H10O3",
"C10H12O4",
"C4H4O2",
"C8H8O2"
] |
[
155.0703,
197.0808,
85.0284,
137.0597
] |
[
1,
0.5712497932833992,
0.24095239790891906,
0.23033248371224813
] | 52 |
MassSpecGymID0000063
|
train
|
MassSpecGym
|
MassSpecGymID0000063
|
[M+H]+
|
C10H12O4
|
C[C@@H]1C[C@H]2[C@H](O2)/C=C\C(=O)CC(=O)O1
|
MXRJZFNJVFPSQN
|
Orbitrap
|
[
"C8H10O3",
"C10H12O4",
"C4H4O2",
"C8H8O2"
] |
[
155.0703,
197.0808,
85.0284,
137.0597
] |
[
1,
0.41614080930998965,
0.29510521358845404,
0.2829842399853392
] | 53 |
MassSpecGymID0000064
|
train
|
MassSpecGym
|
MassSpecGymID0000064
|
[M+H]+
|
C10H12O4
|
C[C@@H]1C[C@H]2[C@H](O2)/C=C\C(=O)CC(=O)O1
|
MXRJZFNJVFPSQN
|
Orbitrap
|
[
"C8H10O3",
"C8H8O2",
"C4H4O2",
"C5H4O",
"C4H2O2",
"C5H6O",
"C10H12O4"
] |
[
155.0703,
137.0597,
85.0284,
81.0335,
83.0128,
83.0491,
197.0808
] |
[
1,
0.4507806597484005,
0.44855456881097666,
0.2647075179704386,
0.22371868507134143,
0.2169033126696018,
0.20258588559186702
] | 54 |
MassSpecGymID0000065
|
train
|
MassSpecGym
|
MassSpecGymID0000065
|
[M+H]+
|
C10H12O4
|
C[C@@H]1C[C@H]2[C@H](O2)/C=C\C(=O)CC(=O)O1
|
MXRJZFNJVFPSQN
|
Orbitrap
|
[
"C8H10O3",
"C8H8O2",
"C4H4O2",
"C5H4O",
"C4H2O2",
"C5H6O",
"C10H12O4"
] |
[
155.0703,
137.0597,
85.0284,
81.0335,
83.0128,
83.0491,
197.0808
] |
[
1,
0.4524791928917837,
0.4501207837903067,
0.2670440974820451,
0.2263571735112453,
0.22036306405566247,
0.2062304051297965
] | 55 |
MassSpecGymID0000066
|
train
|
MassSpecGym
|
MassSpecGymID0000066
|
[M+H]+
|
C10H12O4
|
C[C@@H]1C[C@H]2[C@H](O2)/C=C\C(=O)CC(=O)O1
|
MXRJZFNJVFPSQN
|
Orbitrap
|
[
"C8H10O3",
"C10H12O4",
"C4H4O2",
"C8H8O2"
] |
[
155.0703,
197.0808,
85.0284,
137.0597
] |
[
1,
0.4173298335848996,
0.2974456925221813,
0.28540338119931236
] | 56 |
MassSpecGymID0000067
|
train
|
MassSpecGym
|
MassSpecGymID0000067
|
[M+H]+
|
C10H12O4
|
C[C@@H]1C[C@H]2[C@H](O2)/C=C\C(=O)CC(=O)O1
|
MXRJZFNJVFPSQN
|
Orbitrap
|
[
"C8H10O3",
"C10H12O4",
"C4H4O2",
"C8H8O2"
] |
[
155.0703,
197.0808,
85.0284,
137.0597
] |
[
1,
0.5718992481198065,
0.243714074275574,
0.23271596421388885
] | 57 |
MassSpecGymID0000068
|
train
|
MassSpecGym
|
MassSpecGymID0000068
|
[M+H]+
|
C10H12O4
|
C[C@@H]1C[C@H]2[C@H](O2)/C=C\C(=O)CC(=O)O1
|
MXRJZFNJVFPSQN
|
Orbitrap
|
[
"C8H10O3",
"C10H12O4",
"C4H4O2",
"C8H8O2"
] |
[
155.0703,
197.0808,
85.0284,
137.0597
] |
[
1,
0.570086835490875,
0.23606217401354246,
0.23464264318320316
] | 58 |
MassSpecGymID0000069
|
train
|
MassSpecGym
|
MassSpecGymID0000069
|
[M+H]+
|
C18H16O9
|
CC12CC3=C(C(O1)C[C@@H](O2)C(=O)O)C(=C4C(=O)C=C(C(=O)C4=C3O)OC)O
|
HNMWDXUKPJZOQD
|
Orbitrap
|
[
"C17H12O6",
"C18H14O8",
"C18H16O9",
"C16H14O6",
"C18H12O7",
"C16H13O6",
"C15H10O6",
"C16H12O7",
"C16H12O5",
"C13H8O5",
"C17H14O6",
"C15H10O5",
"C16H10O6",
"C17H14O7",
"C15H12O6",
"C15H8O4"
] |
[
313.0707,
359.0761,
377.0867,
303.0863,
341.0656,
302.0785,
287.055,
317.0656,
285.0757,
245.0444,
315.0863,
271.0601,
299.055,
331.0812,
289.0707,
253.0495
] |
[
1,
0.9924640975798494,
0.9807965956109156,
0.918609734241829,
0.855998091547366,
0.8412536524186435,
0.8134258796360376,
0.7311186870368822,
0.7311186870368822,
0.701778093482899,
0.5816685811854877,
0.5694947974514994,
0.4221115707703097,
0.3938973916582276,
0.29340430481860025,
0.23676160173485913
] | 59 |
MassSpecGymID0000070
|
train
|
MassSpecGym
|
MassSpecGymID0000070
|
[M+H]+
|
C18H16O9
|
CC12CC3=C(C(O1)C[C@@H](O2)C(=O)O)C(=C4C(=O)C=C(C(=O)C4=C3O)OC)O
|
HNMWDXUKPJZOQD
|
Orbitrap
|
[
"C15H10O5",
"C15H10O6",
"C14H10O5",
"C14H10O4",
"C15H8O4",
"C17H12O6",
"C16H12O5",
"C13H8O5",
"C14H7O5",
"C15H9O5",
"C16H10O6",
"C14H8O5",
"C14H8O3",
"C13H7O4",
"C13H10O4",
"C14H9O4",
"C13H8O4",
"C12H8O4",
"C13H6O3",
"C14H6O4",
"C17H10O5",
"C15H12O4",
"C13H8O2",
"C13H7O5",
"C16H10O4",
"C16H9O6",
"C14H8O4",
"C11H8O3",
"C8H6O4",
"C12H6O2",
"C13H8O3",
"C13H10O3",
"C15H8O5",
"C15H10O3",
"C12H7O4",
"C14H8O6",
"C12H8O",
"C12H6O3",
"C14H11O5",
"C13H6O4",
"C12H8O3",
"C15H10O4",
"C12H8O2",
"C14H12O5",
"C16H8O5"
] |
[
271.0601,
287.055,
259.0601,
243.0652,
253.0495,
313.0707,
285.0757,
245.0444,
256.0366,
270.0523,
299.055,
257.0444,
225.0546,
228.0417,
231.0652,
242.0574,
229.0495,
217.0495,
211.039,
239.0339,
295.0601,
257.0808,
197.0597,
244.0366,
267.0652,
298.0472,
241.0495,
189.0546,
167.0339,
183.0441,
213.0546,
215.0703,
269.0444,
239.0703,
216.0417,
273.0393,
169.0648,
199.039,
260.0679,
227.0339,
201.0546,
255.0652,
185.0597,
261.0757,
281.0444
] |
[
1,
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0.5042363079492137,
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0.468208521087794,
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0.4100831234861637,
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0.3333333333333333,
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0.3303166800346436,
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0.2589731010492539,
0.24710536429033883,
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0.20746817356655706,
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0.19245008972987526,
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0.1898315991504998,
0.1898315991504998,
0.18717648098795703,
0.18717648098795703,
0.17897494805707315
] | 60 |
MassSpecGymID0000071
|
train
|
MassSpecGym
|
MassSpecGymID0000071
|
[M+H]+
|
C18H16O9
|
CC12CC3=C(C(O1)C[C@@H](O2)C(=O)O)C(=C4C(=O)C=C(C(=O)C4=C3O)OC)O
|
HNMWDXUKPJZOQD
|
Orbitrap
|
[
"C15H10O5",
"C17H12O6",
"C15H10O6",
"C16H12O5",
"C13H8O5",
"C14H10O5",
"C16H13O6",
"C16H10O6",
"C16H12O7",
"C15H8O4",
"C18H12O7",
"C17H14O6",
"C14H10O4",
"C17H10O5",
"C15H12O6",
"C18H10O6",
"C14H12O5",
"C14H11O5",
"C15H9O5",
"C14H8O5",
"C15H12O4",
"C14H8O3",
"C14H7O5",
"C14H6O4",
"C17H14O7",
"C17H9O7",
"C15H10O4"
] |
[
271.0601,
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287.055,
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341.0656,
315.0863,
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289.0707,
323.055,
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260.0679,
270.0523,
257.0444,
257.0808,
225.0546,
256.0366,
239.0339,
331.0812,
326.0421,
255.0652
] |
[
1,
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0.19758299278793973,
0.19245008972987526,
0.18717648098795703,
0.18448315379468674,
0.18174991893542355
] | 61 |
MassSpecGymID0000072
|
train
|
MassSpecGym
|
MassSpecGymID0000072
|
[M+H]+
|
C18H16O9
|
CC12CC3=C(C(O1)C[C@@H](O2)C(=O)O)C(=C4C(=O)C=C(C(=O)C4=C3O)OC)O
|
HNMWDXUKPJZOQD
|
Orbitrap
|
[
"C18H16O9",
"C16H14O6",
"C18H14O8",
"C15H10O6",
"C16H13O6",
"C18H12O7",
"C17H12O6",
"C16H12O5",
"C16H12O7",
"C13H8O5",
"C17H14O7"
] |
[
377.0867,
303.0863,
359.0761,
287.055,
302.0785,
341.0656,
313.0707,
285.0757,
317.0656,
245.0444,
331.0812
] |
[
1,
0.5072053403280147,
0.5032427379041383,
0.3018130068288825,
0.29340430481860025,
0.27762758702455537,
0.27762758702455537,
0.22814918814681776,
0.22147019900891643,
0.2191986497404764,
0.19245008972987526
] | 62 |
MassSpecGymID0000073
|
train
|
MassSpecGym
|
MassSpecGymID0000073
|
[M+H]+
|
C18H16O9
|
CC12CC3=C(C(O1)C[C@@H](O2)C(=O)O)C(=C4C(=O)C=C(C(=O)C4=C3O)OC)O
|
HNMWDXUKPJZOQD
|
Orbitrap
|
[
"C17H12O6",
"C15H10O5",
"C15H10O6",
"C16H12O5",
"C16H13O6",
"C13H8O5",
"C18H12O7",
"C16H12O7",
"C16H10O6",
"C17H14O6",
"C14H10O5",
"C15H8O4",
"C18H14O8",
"C16H14O6",
"C15H12O6",
"C17H10O5",
"C14H10O4",
"C17H14O7",
"C18H10O6",
"C14H12O5",
"C14H11O5"
] |
[
313.0707,
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299.055,
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253.0495,
359.0761,
303.0863,
289.0707,
295.0601,
243.0652,
331.0812,
323.055,
261.0757,
260.0679
] |
[
1,
0.8710675971236439,
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0.6499403222007559,
0.6077576567756011,
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0.2570332003186866,
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0.23886619069482615,
0.22814918814681776,
0.20504156174308186,
0.19758299278793973,
0.19503342800155576
] | 63 |
MassSpecGymID0000074
|
train
|
MassSpecGym
|
MassSpecGymID0000074
|
[M+H]+
|
C18H16O9
|
CC12CC3=C(C(O1)C[C@@H](O2)C(=O)O)C(=C4C(=O)C=C(C(=O)C4=C3O)OC)O
|
HNMWDXUKPJZOQD
|
Orbitrap
|
[
"C15H10O5",
"C15H10O6",
"C14H10O5",
"C14H10O4",
"C15H8O4",
"C17H12O6",
"C16H12O5",
"C13H8O5",
"C14H7O5",
"C15H9O5",
"C16H10O6",
"C14H8O5",
"C14H8O3",
"C13H7O4",
"C13H10O4",
"C13H8O4",
"C14H9O4",
"C12H8O4",
"C13H6O3",
"C14H6O4",
"C17H10O5",
"C15H12O4",
"C13H8O2",
"C13H7O5",
"C16H10O4",
"C16H9O6",
"C14H8O4",
"C11H8O3",
"C8H6O4",
"C12H6O2",
"C13H8O3",
"C15H8O5",
"C13H10O3",
"C15H10O3",
"C12H7O4",
"C14H8O6",
"C12H8O",
"C14H11O5",
"C12H6O3",
"C13H6O4",
"C12H8O3",
"C15H10O4",
"C12H8O2",
"C14H12O5",
"C16H8O5"
] |
[
271.0601,
287.055,
259.0601,
243.0652,
253.0495,
313.0707,
285.0757,
245.0444,
256.0366,
270.0523,
299.055,
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225.0546,
228.0417,
231.0652,
229.0495,
242.0574,
217.0495,
211.039,
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295.0601,
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244.0366,
267.0652,
298.0472,
241.0495,
189.0546,
167.0339,
183.0441,
213.0546,
269.0444,
215.0703,
239.0703,
216.0417,
273.0393,
169.0648,
260.0679,
199.039,
227.0339,
201.0546,
255.0652,
185.0597,
261.0757,
281.0444
] |
[
1,
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0.1938083073554898,
0.1931320273802354,
0.19265967403688816,
0.19211434095350613,
0.19025532844049337,
0.18400888565501397
] | 64 |
MassSpecGymID0000075
|
train
|
MassSpecGym
|
MassSpecGymID0000075
|
[M+H]+
|
C18H16O9
|
CC12CC3=C(C(O1)C[C@@H](O2)C(=O)O)C(=C4C(=O)C=C(C(=O)C4=C3O)OC)O
|
HNMWDXUKPJZOQD
|
Orbitrap
|
[
"C15H10O5",
"C17H12O6",
"C15H10O6",
"C16H12O5",
"C13H8O5",
"C14H10O5",
"C16H13O6",
"C16H10O6",
"C16H12O7",
"C15H8O4",
"C18H12O7",
"C17H14O6",
"C14H10O4",
"C17H10O5",
"C15H12O6",
"C18H10O6",
"C14H12O5",
"C14H11O5",
"C15H9O5",
"C14H8O5",
"C15H12O4",
"C14H8O3",
"C14H7O5",
"C14H6O4",
"C17H14O7",
"C17H9O7",
"C15H10O4"
] |
[
271.0601,
313.0707,
287.055,
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245.0444,
259.0601,
302.0785,
299.055,
317.0656,
253.0495,
341.0656,
315.0863,
243.0652,
295.0601,
289.0707,
323.055,
261.0757,
260.0679,
270.0523,
257.0444,
257.0808,
225.0546,
256.0366,
239.0339,
331.0812,
326.0421,
255.0652
] |
[
1,
0.9164225335509816,
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0.28046170861634573,
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0.21258929888402192,
0.2080975732679264,
0.20707918775193224,
0.20475888259120775,
0.2047281368058626,
0.2000597910625721,
0.19564590463385634,
0.1901701080611777,
0.18801928092618586,
0.1851096972068184
] | 65 |
MassSpecGymID0000076
|
train
|
MassSpecGym
|
MassSpecGymID0000076
|
[M+H]+
|
C18H16O9
|
CC12CC3=C(C(O1)C[C@@H](O2)C(=O)O)C(=C4C(=O)C=C(C(=O)C4=C3O)OC)O
|
HNMWDXUKPJZOQD
|
Orbitrap
|
[
"C17H12O6",
"C15H10O5",
"C15H10O6",
"C16H12O5",
"C16H13O6",
"C13H8O5",
"C18H12O7",
"C16H12O7",
"C16H10O6",
"C17H14O6",
"C14H10O5",
"C15H8O4",
"C18H14O8",
"C16H14O6",
"C15H12O6",
"C17H10O5",
"C14H10O4",
"C17H14O7",
"C18H10O6",
"C14H12O5",
"C14H11O5"
] |
[
313.0707,
271.0601,
287.055,
285.0757,
302.0785,
245.0444,
341.0656,
317.0656,
299.055,
315.0863,
259.0601,
253.0495,
359.0761,
303.0863,
289.0707,
295.0601,
243.0652,
331.0812,
323.055,
261.0757,
260.0679
] |
[
1,
0.8713098186064472,
0.7676165448972553,
0.6780731450219807,
0.650739248854716,
0.6084244324482704,
0.6071209599412625,
0.6027946416483809,
0.48580011321530175,
0.44377973139835936,
0.39661353985964726,
0.38983204075601585,
0.327188875116499,
0.286316014222048,
0.25933191087870383,
0.25007738802218804,
0.24227069571039747,
0.23152889668462553,
0.20832395445555463,
0.2022080364377242,
0.1998256239825113
] | 66 |
MassSpecGymID0000077
|
train
|
MassSpecGym
|
MassSpecGymID0000077
|
[M+H]+
|
C18H16O9
|
CC12CC3=C(C(O1)C[C@@H](O2)C(=O)O)C(=C4C(=O)C=C(C(=O)C4=C3O)OC)O
|
HNMWDXUKPJZOQD
|
Orbitrap
|
[
"C17H12O6",
"C18H14O8",
"C18H16O9",
"C16H14O6",
"C18H12O7",
"C16H13O6",
"C15H10O6",
"C16H12O7",
"C16H12O5",
"C13H8O5",
"C17H14O6",
"C15H10O5",
"C16H10O6",
"C17H14O7",
"C15H12O6",
"C15H8O4"
] |
[
313.0707,
359.0761,
377.0867,
303.0863,
341.0656,
302.0785,
287.055,
317.0656,
285.0757,
245.0444,
315.0863,
271.0601,
299.055,
331.0812,
289.0707,
253.0495
] |
[
1,
0.9926240980351021,
0.9810824481153457,
0.9188199606016404,
0.8562104472616531,
0.8418999049768326,
0.8138424048917579,
0.7317244905017188,
0.7316141537723283,
0.7024890177077504,
0.5824171958313045,
0.5707112404710459,
0.424060974389297,
0.3958851853757602,
0.2958317258172287,
0.2403302519451099
] | 67 |
MassSpecGymID0000078
|
train
|
MassSpecGym
|
MassSpecGymID0000078
|
[M+H]+
|
C18H16O9
|
CC12CC3=C(C(O1)C[C@@H](O2)C(=O)O)C(=C4C(=O)C=C(C(=O)C4=C3O)OC)O
|
HNMWDXUKPJZOQD
|
Orbitrap
|
[
"C18H16O9",
"C16H14O6",
"C18H14O8",
"C15H10O6",
"C16H13O6",
"C17H12O6",
"C18H12O7",
"C16H12O5",
"C16H12O7",
"C13H8O5",
"C17H14O7"
] |
[
377.0867,
303.0863,
359.0761,
287.055,
302.0785,
313.0707,
341.0656,
285.0757,
317.0656,
245.0444,
331.0812
] |
[
1,
0.5081074689472691,
0.5046856348262748,
0.3041947238201215,
0.29513950938496863,
0.28029027810468204,
0.27978534629247476,
0.23160369168042205,
0.22521372071878748,
0.22314490807544768,
0.19679961890207004
] | 68 |
MassSpecGymID0000079
|
train
|
MassSpecGym
|
MassSpecGymID0000079
|
[M+H]+
|
C18H22N2O2
|
C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C
|
GJSSYQDXZLZOLR
|
Orbitrap
|
[
"C18H22N2O2",
"C16H18N2",
"C14H13N",
"C15H13N",
"C10H9N",
"C12H9N"
] |
[
299.1754,
239.1543,
196.1121,
208.1121,
144.0808,
168.0808
] |
[
1,
0.9369513743401404,
0.28649970694938254,
0.23249527748763857,
0.19245008972987526,
0.17897494805707315
] | 69 |
MassSpecGymID0000080
|
train
|
MassSpecGym
|
MassSpecGymID0000080
|
[M+H]+
|
C18H22N2O2
|
C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C
|
GJSSYQDXZLZOLR
|
Orbitrap
|
[
"C16H18N2",
"C18H22N2O2",
"C15H13N",
"C14H13N",
"C13H12N2",
"C12H9N",
"C10H9N",
"C12H10N2",
"C14H15N",
"C13H11N",
"C8H13NO2",
"C15H15N"
] |
[
239.1543,
299.1754,
208.1121,
196.1121,
197.1073,
168.0808,
144.0808,
183.0917,
198.1277,
182.0964,
156.1019,
210.1277
] |
[
1,
0.7152003296360478,
0.483977514182461,
0.4451945621839941,
0.39769103354005625,
0.3716693935988517,
0.33780780647302117,
0.2739983121755955,
0.23033248371224813,
0.21223817998900443,
0.18174991893542355,
0.17897494805707315
] | 70 |
MassSpecGymID0000081
|
train
|
MassSpecGym
|
MassSpecGymID0000081
|
[M+H]+
|
C18H22N2O2
|
C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C
|
GJSSYQDXZLZOLR
|
Orbitrap
|
[
"C18H22N2O2",
"C16H18N2"
] |
[
299.1754,
239.1543
] |
[
1,
0.5470825342663567
] | 71 |
MassSpecGymID0000082
|
train
|
MassSpecGym
|
MassSpecGymID0000082
|
[M+H]+
|
C18H22N2O2
|
C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C
|
GJSSYQDXZLZOLR
|
Orbitrap
|
[
"C16H18N2",
"C13H12N2",
"C12H9N",
"C15H13N",
"C10H9N",
"C14H13N",
"C12H8N",
"C14H10N",
"C12H10N2",
"C14H15N",
"C11H7N",
"C13H11N",
"C15H15N2",
"C13H10N",
"C14H9N",
"C15H14N2",
"C11H9N",
"C18H22N2O2",
"C8H13NO2",
"C12H11N",
"C11H8N",
"C12H9N2",
"C9H7N",
"C14H11N",
"C15H15N",
"C12H10N",
"C13H9N",
"C7H9N",
"C12H11N2",
"C13H12N",
"C14H12N2",
"C5H9N",
"C6H9N",
"C14H10",
"C16H17N2",
"C4H9N",
"C10H8",
"C14H12",
"C15H12N",
"C6H11NO",
"C16H16N2"
] |
[
239.1543,
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208.1121,
144.0808,
196.1121,
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183.0917,
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238.1465,
72.0818,
129.0699,
181.1012,
207.1043,
114.0913,
237.1386
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[
1,
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0.7290620903129799,
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0.5424889808044899,
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0.3333333333333333,
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0.29847795410899125,
0.2899725574672267,
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0.23249527748763857,
0.23033248371224813,
0.22147019900891643,
0.2169033126696018,
0.20258588559186702,
0.20258588559186702
] | 72 |
MassSpecGymID0000083
|
train
|
MassSpecGym
|
MassSpecGymID0000083
|
[M+H]+
|
C18H22N2O2
|
C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C
|
GJSSYQDXZLZOLR
|
Orbitrap
|
[
"C18H22N2O2",
"C16H18N2"
] |
[
299.1754,
239.1543
] |
[
1,
0.427999045773683
] | 73 |
MassSpecGymID0000084
|
train
|
MassSpecGym
|
MassSpecGymID0000084
|
[M+H]+
|
C18H22N2O2
|
C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C
|
GJSSYQDXZLZOLR
|
Orbitrap
|
[
"C16H18N2",
"C13H12N2",
"C12H9N",
"C15H13N",
"C10H9N",
"C14H13N",
"C12H8N",
"C14H10N",
"C12H10N2",
"C11H7N",
"C14H15N",
"C13H11N",
"C15H15N2",
"C13H10N",
"C14H9N",
"C15H14N2",
"C11H9N",
"C18H22N2O2",
"C8H13NO2",
"C12H11N",
"C11H8N",
"C12H9N2",
"C9H7N",
"C14H11N",
"C15H15N",
"C12H10N",
"C13H9N",
"C7H9N",
"C12H11N2",
"C13H12N",
"C14H12N2",
"C5H9N",
"C6H9N",
"C14H10",
"C16H17N2",
"C4H9N",
"C10H8",
"C14H12",
"C15H12N",
"C6H11NO",
"C16H16N2"
] |
[
239.1543,
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144.0808,
196.1121,
167.073,
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183.0917,
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224.1308,
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299.1754,
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180.0808,
108.0808,
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238.1465,
72.0818,
129.0699,
181.1012,
207.1043,
114.0913,
237.1386
] |
[
1,
0.9442181474638157,
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0.9315044122278756,
0.8040266289122519,
0.7294455154430658,
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0.6129994779769392,
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0.5434161940906804,
0.48834605557944255,
0.4518329779907615,
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0.4054918248251128,
0.39320398014262264,
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0.33281240962440084,
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0.3113811490761764,
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0.3001065810674601,
0.2927428393658844,
0.2912129289712254,
0.28648045308537196,
0.2824159166902602,
0.26630580166417706,
0.2621444449153939,
0.2540278134378202,
0.2501113152178446,
0.24816730243930202,
0.2371733332396372,
0.23581696291827695,
0.23314156643550288,
0.22526883938973893,
0.22088655459307613,
0.20724707476825818,
0.206087287332334
] | 74 |
MassSpecGymID0000085
|
train
|
MassSpecGym
|
MassSpecGymID0000085
|
[M+H]+
|
C18H22N2O2
|
C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C
|
GJSSYQDXZLZOLR
|
Orbitrap
|
[
"C16H18N2",
"C18H22N2O2",
"C15H13N",
"C14H13N",
"C13H12N2",
"C12H9N",
"C10H9N",
"C12H10N2",
"C14H15N",
"C13H11N",
"C8H13NO2",
"C15H15N"
] |
[
239.1543,
299.1754,
208.1121,
196.1121,
197.1073,
168.0808,
144.0808,
183.0917,
198.1277,
182.0964,
156.1019,
210.1277
] |
[
1,
0.7160115362199131,
0.4849091048846165,
0.44632183455439417,
0.3995962837665035,
0.37373891956819266,
0.34027325783846135,
0.27653898459349274,
0.23324746515235703,
0.2150648041870171,
0.18645353308532397,
0.18237239374422873
] | 75 |
MassSpecGymID0000086
|
train
|
MassSpecGym
|
MassSpecGymID0000086
|
[M+H]+
|
C18H22N2O2
|
C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C
|
GJSSYQDXZLZOLR
|
Orbitrap
|
[
"C18H22N2O2",
"C16H18N2",
"C14H13N",
"C15H13N",
"C10H9N",
"C12H9N"
] |
[
299.1754,
239.1543,
196.1121,
208.1121,
144.0808,
168.0808
] |
[
1,
0.9372866423885491,
0.28832708856435946,
0.23557722725255087,
0.19573114213124082,
0.18242464197580327
] | 76 |
MassSpecGymID0000087
|
train
|
MassSpecGym
|
MassSpecGymID0000087
|
[M+H]+
|
C18H22N2O2
|
C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C
|
GJSSYQDXZLZOLR
|
Orbitrap
|
[
"C18H22N2O2",
"C16H18N2"
] |
[
299.1754,
239.1543
] |
[
1,
0.5481535642500193
] | 77 |
MassSpecGymID0000088
|
train
|
MassSpecGym
|
MassSpecGymID0000088
|
[M+H]+
|
C18H22N2O2
|
C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C
|
GJSSYQDXZLZOLR
|
Orbitrap
|
[
"C18H22N2O2",
"C16H18N2"
] |
[
299.1754,
239.1543
] |
[
1,
0.42952705386273404
] | 78 |
MassSpecGymID0000089
|
train
|
MassSpecGym
|
MassSpecGymID0000089
|
[M+Na]+
|
C34H59N3O9
|
CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
|
UQCSETXJXJTMKO
|
Orbitrap
|
[
"C34H59N3O9",
"C16H27NO5",
"C28H48N2O8",
"C17H29NO5",
"C27H46N2O8",
"C11H17NO2",
"C20H42NO9"
] |
[
676.4144,
336.1765,
563.3303,
350.1922,
549.3146,
218.1135,
463.2752
] |
[
1,
0.4173417953838007,
0.3579498961141463,
0.28649970694938254,
0.2450715406979359,
0.18448315379468674,
0.17615626878153112
] | 79 |
MassSpecGymID0000090
|
train
|
MassSpecGym
|
MassSpecGymID0000090
|
[M+H]+
|
C34H59N3O9
|
CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
|
UQCSETXJXJTMKO
|
Orbitrap
|
[
"C5H11N",
"C6H13N",
"C10H19NO2",
"C11H17NO2",
"C11H19NO3",
"C7H19N3O4",
"C11H21NO2",
"C9H11NO2"
] |
[
86.0964,
100.1121,
186.1489,
196.1332,
214.1411,
210.1462,
200.1645,
166.0863
] |
[
1,
0.7060442610052846,
0.3508890467414495,
0.3318284347522227,
0.24302069677099328,
0.23033248371224813,
0.20258588559186702,
0.18717648098795703
] | 80 |
MassSpecGymID0000091
|
train
|
MassSpecGym
|
MassSpecGymID0000091
|
[M+H]+
|
C34H59N3O9
|
CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
|
UQCSETXJXJTMKO
|
Orbitrap
|
[
"C11H17NO2",
"C12H19NO2",
"C11H19NO3",
"C12H21NO3",
"C28H48N2O8",
"C27H46N2O8",
"C20H42NO9",
"C34H59N3O9",
"C11H27N3O7",
"C10H19NO2",
"C5H11N",
"C19H40NO9"
] |
[
196.1332,
210.1489,
214.1411,
228.1567,
541.3483,
527.3327,
441.2932,
654.4324,
314.1935,
186.1489,
86.0964,
427.2776
] |
[
1,
0.8028976551495494,
0.7372540563086402,
0.5369248441712194,
0.3822906566294109,
0.32109671923441246,
0.2739983121755955,
0.25310879886733306,
0.24302069677099328,
0.2346381364038145,
0.22147019900891643,
0.2191986497404764
] | 81 |
MassSpecGymID0000092
|
train
|
MassSpecGym
|
MassSpecGymID0000092
|
[M+H]+
|
C34H59N3O9
|
CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
|
UQCSETXJXJTMKO
|
Orbitrap
|
[
"C5H11N",
"C11H17NO2",
"C11H19NO3",
"C6H13N",
"C12H19NO2",
"C10H19NO2",
"C11H27N3O7",
"C12H21NO3",
"C11H21NO2",
"C12H29N3O7",
"C10H17NO"
] |
[
86.0964,
196.1332,
214.1411,
100.1121,
210.1489,
186.1489,
314.1935,
228.1567,
200.1645,
328.2092,
168.1383
] |
[
1,
0.9658845339547232,
0.8004003002502189,
0.7632709758549597,
0.7269996757416942,
0.6793095476006954,
0.5246668231127972,
0.4901430813958718,
0.4703416005641232,
0.3001501125938321,
0.20010007506255473
] | 82 |
MassSpecGymID0000094
|
train
|
MassSpecGym
|
MassSpecGymID0000094
|
[M+H]+
|
C34H59N3O9
|
CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
|
UQCSETXJXJTMKO
|
Orbitrap
|
[
"C11H17NO2",
"C11H19NO3",
"C7H19N3O4",
"C5H11N",
"C11H27N3O7",
"C10H19NO2",
"C6H13N",
"C12H21NO3",
"C11H21NO2",
"C12H29N3O7",
"C10H17NO"
] |
[
196.1332,
214.1411,
210.1462,
86.0964,
314.1935,
186.1489,
100.1121,
228.1567,
200.1645,
328.2092,
168.1383
] |
[
1,
0.7826957343774225,
0.7586669727723592,
0.6621468405410075,
0.5516378379918335,
0.5434107979193046,
0.5237120146361683,
0.5189116199019533,
0.4026936331284146,
0.31953419551294054,
0.17615626878153112
] | 83 |
MassSpecGymID0000095
|
train
|
MassSpecGym
|
MassSpecGymID0000095
|
[M+Na]+
|
C34H59N3O9
|
CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
|
UQCSETXJXJTMKO
|
Orbitrap
|
[
"C11H17NO2",
"C16H27NO5",
"C12H19NO2",
"C9H19NO2",
"C17H29NO5",
"C8H19NO",
"C11H19NO3",
"C9H21NO",
"C10H21NO2",
"C3H8O",
"C3H8N3O2",
"C5H8O2",
"C12H21NO3",
"C6H13NO2",
"C11H21NO4",
"C15H25NO5",
"C16H29NO6"
] |
[
218.1135,
336.1765,
232.1292,
196.1332,
350.1922,
168.1383,
236.1241,
182.154,
210.1489,
83.0491,
141.0509,
123.0417,
250.1397,
154.0836,
254.1346,
322.1609,
354.1871
] |
[
1,
0.8948747402853657,
0.7283752676543394,
0.5969559082179825,
0.5893618136148179,
0.5773502691896257,
0.5091750772173156,
0.42092419409815013,
0.4125168725884678,
0.4076348441511915,
0.3874921291460643,
0.3716693935988517,
0.3287979746107146,
0.2589731010492539,
0.2191986497404764,
0.2191986497404764,
0.21223817998900443
] | 84 |
MassSpecGymID0000096
|
train
|
MassSpecGym
|
MassSpecGymID0000096
|
[M+H]+
|
C34H59N3O9
|
CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
|
UQCSETXJXJTMKO
|
Orbitrap
|
[
"C34H59N3O9",
"C11H17NO2",
"C12H19NO2",
"C11H19NO3",
"C12H21NO3"
] |
[
654.4324,
196.1332,
210.1489,
214.1438,
228.1594
] |
[
1,
0.41614080930998965,
0.3756875578737485,
0.2550785468538369,
0.17897494805707315
] | 85 |
MassSpecGymID0000097
|
train
|
MassSpecGym
|
MassSpecGymID0000097
|
[M+Na]+
|
C34H59N3O9
|
CCC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
|
UQCSETXJXJTMKO
| null |
[
"C28H48N2O8",
"C16H27NO5",
"C27H46N2O8",
"C17H29NO5",
"C20H42NO9",
"C19H40NO9",
"C16H29NO6",
"C11H17NO2",
"C17H31NO6",
"C12H19NO2",
"C32H47NO6",
"C23H42N2O7",
"C11H19NO3",
"C33H59N3O7",
"C12H21NO3",
"C29H51N3O7",
"C28H50N3O7",
"C34H36",
"C28H49N3O7",
"C34H43N2O3",
"C23H24N",
"C28H50N2O8",
"C32H44O7",
"C34H40N2O4",
"C24H26N",
"C16H29NO5",
"C26H56N2O9",
"C24H50NO9",
"C10H21NO2",
"C15H25NO5",
"C33H54N3O3",
"C17H31NO5",
"C19H23NO3",
"C12H27NO8",
"C9H19NO2",
"C25H54N3O9",
"C19H27N3O",
"C26H42N3O9",
"C18H34N2O5",
"C11H21NO4",
"C30H37N2O",
"C27H48N2O8",
"C21H19N3",
"C16H25O6",
"C33H38N2O4",
"C17H31NO4",
"C25H54N2O9",
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MassSpecGymID0000098
|
train
|
MassSpecGym
|
MassSpecGymID0000098
|
[M+Na]+
|
C34H59N3O9
|
CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
|
UQCSETXJXJTMKO
|
Orbitrap
|
[
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MassSpecGymID0000099
|
train
|
MassSpecGym
|
MassSpecGymID0000099
|
[M+Na]+
|
C34H59N3O9
|
CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
|
UQCSETXJXJTMKO
|
Orbitrap
|
[
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[
676.4144,
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[
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MassSpecGymID0000102
|
train
|
MassSpecGym
|
MassSpecGymID0000102
|
[M+H]+
|
C34H59N3O9
|
CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
|
UQCSETXJXJTMKO
|
Orbitrap
|
[
"C5H11N",
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"C10H19NO2",
"C11H17NO2",
"C11H19NO3",
"C7H19N3O4",
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[
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[
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MassSpecGymID0000103
|
train
|
MassSpecGym
|
MassSpecGymID0000103
|
[M+H]+
|
C34H59N3O9
|
CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
|
UQCSETXJXJTMKO
|
Orbitrap
|
[
"C5H11N",
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"C6H13N",
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"C10H19NO2",
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[
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[
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MassSpecGymID0000104
|
train
|
MassSpecGym
|
MassSpecGymID0000104
|
[M+H]+
|
C34H59N3O9
|
CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
|
UQCSETXJXJTMKO
|
Orbitrap
|
[
"C11H17NO2",
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"C10H19NO2",
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"C10H17NO"
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[
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[
1,
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0.5202487481964757,
0.4047610035564197,
0.32118790450451273,
0.17948058390812083
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MassSpecGymID0000105
|
train
|
MassSpecGym
|
MassSpecGymID0000105
|
[M+H]+
|
C34H59N3O9
|
CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
|
UQCSETXJXJTMKO
|
Orbitrap
|
[
"C11H17NO2",
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"C11H19NO3",
"C12H21NO3",
"C28H48N2O8",
"C27H46N2O8",
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"C10H19NO2",
"C5H11N",
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] |
[
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527.3327,
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186.1489,
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427.2776
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[
1,
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0.2558024823960862,
0.2451118316197731,
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0.22447630164451657,
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MassSpecGymID0000106
|
train
|
MassSpecGym
|
MassSpecGymID0000106
|
[M+H]+
|
C34H59N3O9
|
CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
|
UQCSETXJXJTMKO
|
Orbitrap
|
[
"C34H59N3O9",
"C11H17NO2",
"C12H19NO2",
"C11H19NO3",
"C12H21NO3"
] |
[
654.4324,
196.1332,
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228.1594
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[
1,
0.4183191245926966,
0.37693966360679,
0.25851707873949065,
0.18332738475197863
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MassSpecGymID0000107
|
train
|
MassSpecGym
|
MassSpecGymID0000107
|
[M+Na]+
|
C34H59N3O9
|
CCC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
|
UQCSETXJXJTMKO
|
Orbitrap
|
[
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"C23H40N2O7",
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[
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[
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MassSpecGymID0000108
|
train
|
MassSpecGym
|
MassSpecGymID0000108
|
[M+H]+
|
C17H22O8
|
CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)CO
|
XGCUCFKWVIWWNW
|
Orbitrap
|
[
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MassSpecGymID0000109
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train
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C17H22O8
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XGCUCFKWVIWWNW
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MassSpecGymID0000110
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train
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MassSpecGym
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MassSpecGymID0000110
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[M+H]+
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C17H22O8
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XGCUCFKWVIWWNW
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Orbitrap
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MassSpecGymID0000111
|
train
|
MassSpecGym
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MassSpecGymID0000111
|
[M+H]+
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C17H22O8
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CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)CO
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XGCUCFKWVIWWNW
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Orbitrap
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MassSpecGymID0000112
|
train
|
MassSpecGym
|
MassSpecGymID0000112
|
[M+Na]+
|
C17H22O8
|
CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)CO
|
XGCUCFKWVIWWNW
|
Orbitrap
|
[
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[
377.1207,
287.089
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[
1,
0.2098667292451189
] | 99 |
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