ACCESSION: MSBNK-LCSB-LU096056
RECORD_TITLE: Biochanin A; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 960
COMMENT: DATASET 20200303_ENTACT_RP_MIX502
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4313
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4310
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Biochanin A
CH$NAME: 5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H12O5
CH$EXACT_MASS: 284.0685
CH$SMILES: COC1=CC=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2)C1=O
CH$IUPAC: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
CH$LINK: CAS
491-80-5
CH$LINK: CHEBI
17574
CH$LINK: KEGG
C00814
CH$LINK: LIPIDMAPS
LMPK12050229
CH$LINK: PUBCHEM
CID:5280373
CH$LINK: INCHIKEY
WUADCCWRTIWANL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4444068
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.739 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 283.0612
MS$FOCUSED_ION: PRECURSOR_M/Z 283.0612
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 61226249.89453
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-03yi-1950000000-2fc8f6cf334147e6ca81
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.024 C5H3- 1 63.024 0.13
65.0033 C4HO- 1 65.0033 0.17
68.9983 C3HO2- 1 68.9982 0.82
83.0139 C4H3O2- 1 83.0139 1.02
89.0034 C6HO- 1 89.0033 1.05
91.019 C6H3O- 1 91.0189 0.75
93.0346 C6H5O- 1 93.0346 0.27
95.0139 C5H3O2- 1 95.0139 0.5
104.0268 C7H4O- 1 104.0268 0.45
106.006 C6H2O2- 1 106.006 -0.45
107.0139 C6H3O2- 1 107.0139 0.49
108.0218 C6H4O2- 1 108.0217 0.78
116.027 C8H4O- 1 116.0268 1.7
117.0346 C8H5O- 1 117.0346 0.22
119.0139 C7H3O2- 1 119.0139 0.04
120.0215 C7H4O2- 1 120.0217 -1.71
121.0296 C7H5O2- 1 121.0295 0.74
123.009 C6H3O3- 1 123.0088 1.92
123.0452 C7H7O2- 1 123.0452 0.73
126.0475 C10H6- 1 126.0475 0.22
130.0424 C9H6O- 1 130.0424 -0.01
132.0217 C8H4O2- 1 132.0217 0.45
133.0297 C8H5O2- 1 133.0295 1.28
134.0374 C8H6O2- 1 134.0373 0.38
135.0088 C7H3O3- 1 135.0088 0.36
139.0554 C11H7- 1 139.0553 0.25
141.0347 C10H5O- 1 141.0346 0.45
142.0425 C10H6O- 1 142.0424 0.9
143.0502 C10H7O- 1 143.0502 -0.15
145.0293 C9H5O2- 1 145.0295 -1.72
145.0659 C10H9O- 1 145.0659 0.22
147.0089 C8H3O3- 1 147.0088 0.58
151.0038 C7H3O4- 1 151.0037 0.7
151.0555 C12H7- 1 151.0553 0.97
153.0194 C7H5O4- 1 153.0193 0.53
153.0346 C11H5O- 1 153.0346 -0.05
154.0425 C11H6O- 1 154.0424 0.47
155.0503 C11H7O- 1 155.0502 0.48
156.0218 C10H4O2- 1 156.0217 0.75
156.0581 C11H8O- 1 156.0581 0.3
158.0373 C10H6O2- 1 158.0373 -0.47
160.0171 C9H4O3- 1 160.0166 3.45
165.0347 C12H5O- 1 165.0346 0.83
166.0426 C12H6O- 1 166.0424 1.31
167.0503 C12H7O- 1 167.0502 0.4
168.0582 C12H8O- 1 168.0581 0.87
169.0296 C11H5O2- 1 169.0295 0.58
169.0657 C12H9O- 1 169.0659 -1.19
170.0375 C11H6O2- 1 170.0373 1.22
171.0453 C11H7O2- 1 171.0452 0.7
172.0529 C11H8O2- 1 172.053 -0.53
173.061 C11H9O2- 1 173.0608 0.99
178.0425 C13H6O- 1 178.0424 0.74
179.0503 C13H7O- 1 179.0502 0.42
180.0589 C13H8O- 1 180.0581 4.51
182.0375 C12H6O2- 1 182.0373 0.77
183.0452 C12H7O2- 1 183.0452 0.29
184.053 C12H8O2- 1 184.053 0.22
185.0609 C12H9O2- 1 185.0608 0.66
194.0376 C13H6O2- 1 194.0373 1.46
195.0452 C13H7O2- 1 195.0452 0.22
196.0534 C13H8O2- 1 196.053 2.18
197.0245 C12H5O3- 1 197.0244 0.52
198.0323 C12H6O3- 1 198.0322 0.14
199.0405 C12H7O3- 1 199.0401 2.38
210.0323 C13H6O3- 1 210.0322 0.4
211.0401 C13H7O3- 1 211.0401 0.26
212.048 C13H8O3- 1 212.0479 0.49
222.0326 C14H6O3- 1 222.0322 1.79
223.0402 C14H7O3- 1 223.0401 0.49
224.0482 C14H8O3- 1 224.0479 1.52
225.0195 C13H5O4- 1 225.0193 0.68
226.027 C13H6O4- 1 226.0272 -0.53
238.0272 C14H6O4- 1 238.0272 0.35
239.0351 C14H7O4- 1 239.035 0.36
240.043 C14H8O4- 1 240.0428 0.62
251.036 C15H7O4- 1 251.035 3.91
266.0235 C15H6O5- 1 266.0221 5.4
267.03 C15H7O5- 1 267.0299 0.41
268.0382 C15H8O5- 1 268.0377 1.84
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
63.024 727842.5 167
65.0033 618383.8 142
68.9983 10287 2
83.0139 240194.6 55
89.0034 27952.4 6
91.019 641792 147
93.0346 50044.8 11
95.0139 19736.9 4
104.0268 126059.5 29
106.006 19582.7 4
107.0139 261068.5 60
108.0218 85480.1 19
116.027 30937.1 7
117.0346 142754.3 32
119.0139 42667.6 9
120.0215 7390.7 1
121.0296 69055.9 15
123.009 22388.1 5
123.0452 116108.2 26
126.0475 8695 2
130.0424 112036.8 25
132.0217 2131092.8 491
133.0297 27062.7 6
134.0374 214713.8 49
135.0088 114930.1 26
139.0554 133062.4 30
141.0347 249081.1 57
142.0425 31992.1 7
143.0502 197784.8 45
145.0293 48819.9 11
145.0659 25834.5 5
147.0089 73822.2 17
151.0038 84773.3 19
151.0555 44867.8 10
153.0194 25737.2 5
153.0346 80962.9 18
154.0425 376741.3 86
155.0503 369451.4 85
156.0218 10613.3 2
156.0581 76510.1 17
158.0373 32097.9 7
160.0171 9857.3 2
165.0347 61665.2 14
166.0426 19956.4 4
167.0503 2272260.5 523
168.0582 28342.3 6
169.0296 193005.1 44
169.0657 43221.2 9
170.0375 43838.6 10
171.0453 83541.6 19
172.0529 10395.5 2
173.061 48384.5 11
178.0425 65091.1 15
179.0503 224475.7 51
180.0589 14066.1 3
182.0375 258122.3 59
183.0452 1412239 325
184.053 249298 57
185.0609 16876 3
194.0376 25624.8 5
195.0452 1657617.6 382
196.0534 49766.5 11
197.0245 69478.5 16
198.0323 33783.8 7
199.0405 40038.4 9
210.0323 482702.1 111
211.0401 4334537 999
212.048 72405.2 16
222.0326 28690 6
223.0402 571774.9 131
224.0482 29734.6 6
225.0195 13372.3 3
226.027 37903 8
238.0272 21730.1 5
239.0351 1334869 307
240.043 47018.3 10
251.036 7758.8 1
266.0235 8289.5 1
267.03 956092.1 220
268.0382 30192.5 6
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