ACCESSION: MSBNK-LCSB-LU096053
RECORD_TITLE: Biochanin A; LC-ESI-QFT; MS2; CE: 45; 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 4329
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 57059536.82812
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$SPLASH: splash10-014i-0090000000-8a7ad3788c8a8a013a39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0189 C6H3O- 1 91.0189 -0.34
  132.0216 C8H4O2- 1 132.0217 -0.59
  135.0087 C7H3O3- 1 135.0088 -0.32
  151.0035 C7H3O4- 1 151.0037 -1.12
  153.0192 C7H5O4- 1 153.0193 -0.56
  180.0581 C13H8O- 1 180.0581 0.1
  184.0527 C12H8O2- 1 184.053 -1.77
  195.0451 C13H7O2- 1 195.0452 -0.1
  196.0529 C13H8O2- 1 196.053 -0.16
  198.0329 C12H6O3- 1 198.0322 3.07
  199.0399 C12H7O3- 1 199.0401 -0.61
  200.0477 C12H8O3- 1 200.0479 -0.82
  211.0399 C13H7O3- 1 211.0401 -0.68
  212.0479 C13H8O3- 1 212.0479 -0.02
  223.0401 C14H7O3- 1 223.0401 0.08
  224.0479 C14H8O3- 1 224.0479 -0.12
  226.0271 C13H6O4- 1 226.0272 -0.4
  239.0349 C14H7O4- 1 239.035 -0.15
  240.0428 C14H8O4- 1 240.0428 -0.14
  250.0273 C15H6O4- 1 250.0272 0.74
  267.0301 C15H7O5- 1 267.0299 0.64
  268.0376 C15H8O5- 1 268.0377 -0.55
  283.0611 C16H11O5- 1 283.0612 -0.36
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  91.0189 29174.3 1
  132.0216 467584.1 20
  135.0087 234219.9 10
  151.0035 45897.4 2
  153.0192 62837.8 2
  180.0581 50259.5 2
  184.0527 61755.4 2
  195.0451 109148 4
  196.0529 210116.7 9
  198.0329 35009.8 1
  199.0399 25930.1 1
  200.0477 27161.3 1
  211.0399 422342.3 18
  212.0479 352198.8 15
  223.0401 384653.2 17
  224.0479 726267.1 32
  226.0271 381962.3 17
  239.0349 1600297.8 71
  240.0428 874601.4 39
  250.0273 43780.9 1
  267.0301 2116787.5 94
  268.0376 22338006 999
  283.0611 1855592.9 82
//