ACCESSION: MSBNK-LCSB-LU096054
RECORD_TITLE: Biochanin A; LC-ESI-QFT; MS2; CE: 60; 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 4310
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4307
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 64615569.44043
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: splash10-014i-0290000000-a871b61439a0e3742ee2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.024 C5H3- 1 63.024 -0.11
65.0032 C4HO- 1 65.0033 -1.35
83.0139 C4H3O2- 1 83.0139 0.1
91.019 C6H3O- 1 91.0189 0.33
104.0268 C7H4O- 1 104.0268 0.37
107.0138 C6H3O2- 1 107.0139 -0.36
108.0216 C6H4O2- 1 108.0217 -0.56
117.0347 C8H5O- 1 117.0346 0.87
119.0136 C7H3O2- 1 119.0139 -1.82
120.0216 C7H4O2- 1 120.0217 -0.75
121.0296 C7H5O2- 1 121.0295 0.8
130.0427 C9H6O- 1 130.0424 2.57
132.0217 C8H4O2- 1 132.0217 -0.13
133.029 C8H5O2- 1 133.0295 -3.88
134.0374 C8H6O2- 1 134.0373 0.27
135.0088 C7H3O3- 1 135.0088 0.02
141.0344 C10H5O- 1 141.0346 -1.6
142.0421 C10H6O- 1 142.0424 -2.43
143.0502 C10H7O- 1 143.0502 -0.04
145.0297 C9H5O2- 1 145.0295 1.22
147.0089 C8H3O3- 1 147.0088 1
149.9958 C7H2O4- 1 149.9959 -0.33
151.0036 C7H3O4- 1 151.0037 -0.31
153.0192 C7H5O4- 1 153.0193 -0.66
154.0425 C11H6O- 1 154.0424 0.67
155.0502 C11H7O- 1 155.0502 -0.11
156.058 C11H8O- 1 156.0581 -0.09
158.0373 C10H6O2- 1 158.0373 -0.28
166.0425 C12H6O- 1 166.0424 0.3
167.0502 C12H7O- 1 167.0502 -0.51
168.058 C12H8O- 1 168.0581 -0.58
169.0145 C7H5O5- 1 169.0142 1.65
170.0375 C11H6O2- 1 170.0373 1.04
171.045 C11H7O2- 1 171.0452 -0.73
172.0533 C11H8O2- 1 172.053 1.6
173.0616 C11H9O2- 1 173.0608 4.69
178.0427 C13H6O- 1 178.0424 1.51
179.0504 C13H7O- 1 179.0502 0.85
180.0581 C13H8O- 1 180.0581 0.01
182.0372 C12H6O2- 1 182.0373 -0.9
183.0451 C12H7O2- 1 183.0452 -0.13
184.053 C12H8O2- 1 184.053 -0.11
194.0372 C13H6O2- 1 194.0373 -0.66
195.0451 C13H7O2- 1 195.0452 -0.17
196.0529 C13H8O2- 1 196.053 -0.31
197.025 C12H5O3- 1 197.0244 2.92
198.0322 C12H6O3- 1 198.0322 -0.16
199.0401 C12H7O3- 1 199.0401 0.31
200.0477 C12H8O3- 1 200.0479 -0.9
210.0323 C13H6O3- 1 210.0322 0.11
211.04 C13H7O3- 1 211.0401 -0.17
212.0479 C13H8O3- 1 212.0479 0.06
222.0323 C14H6O3- 1 222.0322 0.34
223.0401 C14H7O3- 1 223.0401 0.01
224.0479 C14H8O3- 1 224.0479 -0.19
225.0193 C13H5O4- 1 225.0193 -0.14
226.0271 C13H6O4- 1 226.0272 -0.2
227.0354 C13H7O4- 1 227.035 1.83
238.0269 C14H6O4- 1 238.0272 -1.19
239.0349 C14H7O4- 1 239.035 -0.15
240.0427 C14H8O4- 1 240.0428 -0.4
244.0375 C13H8O5- 1 244.0377 -1.07
250.0268 C15H6O4- 1 250.0272 -1.27
251.035 C15H7O4- 1 251.035 0.26
267.0299 C15H7O5- 1 267.0299 -0.04
268.0376 C15H8O5- 1 268.0377 -0.32
283.0604 C16H11O5- 1 283.0612 -2.84
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
63.024 74104.9 9
65.0032 50087.5 6
83.0139 52588.9 6
91.019 295653.9 38
104.0268 25073.1 3
107.0138 136381.6 17
108.0216 22076 2
117.0347 25479.2 3
119.0136 10125.6 1
120.0216 10686.7 1
121.0296 25692.6 3
130.0427 19044.5 2
132.0217 2623858.8 344
133.029 10781.9 1
134.0374 173380.3 22
135.0088 694284.2 91
141.0344 14840.6 1
142.0421 18954.7 2
143.0502 35744.6 4
145.0297 18278.8 2
147.0089 88934.3 11
149.9958 13356.1 1
151.0036 259009 34
153.0192 150945.8 19
154.0425 253354.8 33
155.0502 23380.5 3
156.058 56433.9 7
158.0373 28627.2 3
166.0425 16770 2
167.0502 258740.6 33
168.058 93168.5 12
169.0145 16089.1 2
170.0375 63328.5 8
171.045 75301 9
172.0533 30874.6 4
173.0616 13534.7 1
178.0427 21161 2
179.0504 46607.1 6
180.0581 170821.3 22
182.0372 65249.9 8
183.0451 165330.9 21
184.053 439355.7 57
194.0372 20489.8 2
195.0451 939027.5 123
196.0529 565884.6 74
197.025 39839.7 5
198.0322 164603.1 21
199.0401 89877.9 11
200.0477 61919.2 8
210.0323 25079.5 3
211.04 3015183.5 395
212.0479 802657.8 105
222.0323 83884.2 11
223.0401 1450932.6 190
224.0479 975817.8 128
225.0193 37104.2 4
226.0271 850456.6 111
227.0354 39698.8 5
238.0269 16398.7 2
239.0349 5794163 760
240.0427 1570323 206
244.0375 11935.6 1
250.0268 119677.1 15
251.035 48069.1 6
267.0299 5909107 776
268.0376 7606721 999
283.0604 56746 7
//
