ACCESSION: MSBNK-LCSB-LU096052
RECORD_TITLE: Biochanin A; LC-ESI-QFT; MS2; CE: 30; 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 4338
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4335
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 69111894.9375
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$SPLASH: splash10-00lr-0090000000-2bf9bab787f0406acfbd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  132.0219 C8H4O2- 1 132.0217 1.95
  223.0396 C14H7O3- 1 223.0401 -2.11
  224.0477 C14H8O3- 1 224.0479 -0.94
  239.0344 C14H7O4- 1 239.035 -2.58
  240.0432 C14H8O4- 1 240.0428 1.51
  267.0302 C15H7O5- 1 267.0299 0.98
  268.0377 C15H8O5- 1 268.0377 -0.09
  283.0612 C16H11O5- 1 283.0612 -0.15
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  132.0219 22981 1
  223.0396 20031.5 1
  224.0477 56837.4 3
  239.0344 54680.9 2
  240.0432 49009.9 2
  267.0302 120423 6
  268.0377 17148286 916
  283.0612 18685688 999
//