ACCESSION: MSBNK-LCSB-LU096055
RECORD_TITLE: Biochanin A; LC-ESI-QFT; MS2; CE: 75; 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 4328
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4326
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 60314792.64941
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: splash10-02u9-0690000000-7a6617b215199528b651
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.024 C5H3- 1 63.024 -0.59
65.0033 C4HO- 1 65.0033 -0.53
68.9981 C3HO2- 1 68.9982 -1.83
83.0139 C4H3O2- 1 83.0139 0.01
89.0033 C6HO- 1 89.0033 -0.07
91.0189 C6H3O- 1 91.0189 0.08
93.0346 C6H5O- 1 93.0346 -0.22
95.0138 C5H3O2- 1 95.0139 -0.23
104.0267 C7H4O- 1 104.0268 -0.36
106.0061 C6H2O2- 1 106.006 0.55
107.0139 C6H3O2- 1 107.0139 0
108.0216 C6H4O2- 1 108.0217 -0.99
116.027 C8H4O- 1 116.0268 1.76
117.0346 C8H5O- 1 117.0346 -0.17
119.0138 C7H3O2- 1 119.0139 -0.8
120.0217 C7H4O2- 1 120.0217 0.52
121.0294 C7H5O2- 1 121.0295 -1.15
123.0088 C6H3O3- 1 123.0088 0.3
123.045 C7H7O2- 1 123.0452 -1.56
126.047 C10H6- 1 126.0475 -4.32
130.0424 C9H6O- 1 130.0424 -0.13
132.0217 C8H4O2- 1 132.0217 -0.13
133.0295 C8H5O2- 1 133.0295 -0.1
134.0373 C8H6O2- 1 134.0373 -0.07
135.0088 C7H3O3- 1 135.0088 0.13
139.0553 C11H7- 1 139.0553 -0.08
141.0346 C10H5O- 1 141.0346 0.24
142.0426 C10H6O- 1 142.0424 1.11
143.0502 C10H7O- 1 143.0502 -0.36
145.0294 C9H5O2- 1 145.0295 -0.46
145.0662 C10H9O- 1 145.0659 2.22
147.0087 C8H3O3- 1 147.0088 -0.25
149.9962 C7H2O4- 1 149.9959 2.52
151.0036 C7H3O4- 1 151.0037 -0.41
151.0552 C12H7- 1 151.0553 -0.75
153.0194 C7H5O4- 1 153.0193 0.33
153.0343 C11H5O- 1 153.0346 -1.94
154.0424 C11H6O- 1 154.0424 -0.03
155.0504 C11H7O- 1 155.0502 0.98
156.0214 C10H4O2- 1 156.0217 -1.89
156.0582 C11H8O- 1 156.0581 1.09
158.0372 C10H6O2- 1 158.0373 -0.76
160.0168 C9H4O3- 1 160.0166 1.44
165.0345 C12H5O- 1 165.0346 -0.65
166.0425 C12H6O- 1 166.0424 0.39
167.0502 C12H7O- 1 167.0502 -0.05
168.0579 C12H8O- 1 168.0581 -1.03
169.0142 C7H5O5- 1 169.0142 -0.34
169.0295 C11H5O2- 1 169.0295 -0.14
169.0657 C12H9O- 1 169.0659 -0.92
170.0374 C11H6O2- 1 170.0373 0.68
171.0451 C11H7O2- 1 171.0452 -0.29
172.0529 C11H8O2- 1 172.053 -0.53
173.0603 C11H9O2- 1 173.0608 -3.16
178.0426 C13H6O- 1 178.0424 1
179.0502 C13H7O- 1 179.0502 -0.09
180.0579 C13H8O- 1 180.0581 -0.66
182.0374 C12H6O2- 1 182.0373 0.44
183.0451 C12H7O2- 1 183.0452 -0.3
184.0529 C12H8O2- 1 184.053 -0.27
185.0603 C12H9O2- 1 185.0608 -2.73
194.0372 C13H6O2- 1 194.0373 -0.58
195.0451 C13H7O2- 1 195.0452 -0.25
196.0529 C13H8O2- 1 196.053 -0.16
197.0243 C12H5O3- 1 197.0244 -0.49
198.0323 C12H6O3- 1 198.0322 0.37
199.0399 C12H7O3- 1 199.0401 -1.07
200.0478 C12H8O3- 1 200.0479 -0.52
210.0322 C13H6O3- 1 210.0322 -0.11
211.04 C13H7O3- 1 211.0401 -0.24
212.0478 C13H8O3- 1 212.0479 -0.38
222.0323 C14H6O3- 1 222.0322 0.34
223.0401 C14H7O3- 1 223.0401 -0.06
224.0479 C14H8O3- 1 224.0479 -0.12
225.0193 C13H5O4- 1 225.0193 -0.14
226.0272 C13H6O4- 1 226.0272 0.14
227.0343 C13H7O4- 1 227.035 -2.94
238.0279 C14H6O4- 1 238.0272 3.23
239.0349 C14H7O4- 1 239.035 -0.15
240.0428 C14H8O4- 1 240.0428 -0.14
250.0271 C15H6O4- 1 250.0272 -0.29
251.0346 C15H7O4- 1 251.035 -1.38
266.0218 C15H6O5- 1 266.0221 -1.03
267.0299 C15H7O5- 1 267.0299 -0.16
268.0376 C15H8O5- 1 268.0377 -0.43
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
63.024 309778.9 61
65.0033 254087 50
68.9981 8494.9 1
83.0139 143824.1 28
89.0033 8877.2 1
91.0189 595256.8 118
93.0346 15940.1 3
95.0138 16542 3
104.0267 94794.7 18
106.0061 19562.8 3
107.0139 297118.5 59
108.0216 64328.6 12
116.027 8534.5 1
117.0346 58815.2 11
119.0138 27797.2 5
120.0217 18326.1 3
121.0294 65339 12
123.0088 24771.4 4
123.045 49474.2 9
126.047 7141.3 1
130.0424 56920.7 11
132.0217 3048567.5 605
133.0295 35088 6
134.0373 247083.7 49
135.0088 316888.6 62
139.0553 27051.9 5
141.0346 64562 12
142.0426 42936 8
143.0502 91911.3 18
145.0294 29278.6 5
145.0662 7400.7 1
147.0087 105150 20
149.9962 10069.3 2
151.0036 209567.7 41
151.0552 22462.6 4
153.0194 71793.8 14
153.0343 16402.5 3
154.0424 424200.8 84
155.0504 82173.4 16
156.0214 11620.4 2
156.0582 95937.2 19
158.0372 29434.5 5
160.0168 8119.2 1
165.0345 18868.4 3
166.0425 33043 6
167.0502 1085176.5 215
168.0579 68033.3 13
169.0142 8167.6 1
169.0295 84218.2 16
169.0657 26053.7 5
170.0374 55641.6 11
171.0451 100802.7 20
172.0529 18704.2 3
173.0603 7490.5 1
178.0426 39749.5 7
179.0502 195816.6 38
180.0579 77364 15
182.0374 87717.8 17
183.0451 614045.9 122
184.0529 451165.3 89
185.0603 10102 2
194.0372 28675 5
195.0451 1710212.1 339
196.0529 228364.8 45
197.0243 57854.4 11
198.0323 99697.9 19
199.0399 78492.1 15
200.0478 27125 5
210.0322 110312.4 21
211.04 5027934 999
212.0478 304196.8 60
222.0323 45248.6 8
223.0401 1167418 231
224.0479 227742.8 45
225.0193 30043.4 5
226.0272 255203.3 50
227.0343 9847.8 1
238.0279 8289.1 1
239.0349 3801658.5 755
240.0428 440514.7 87
250.0271 35123.7 6
251.0346 38530.5 7
266.0218 13317 2
267.0299 3452814.5 686
268.0376 628005.9 124
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