ACCESSION: MSBNK-LCSB-LU096002
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 9213
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9210
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 POSITIVE
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 17.742 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0757
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6189423.8125
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$SPLASH: splash10-000i-0090000000-54a35f387ff88e94fdea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0441 C7H7O2+ 1 123.0441 -0.04
  149.0233 C8H5O3+ 1 149.0233 -0.21
  152.0105 C7H4O4+ 1 152.0104 0.83
  153.0182 C7H5O4+ 1 153.0182 -0.15
  170.0209 C7H6O5+ 1 170.021 -0.58
  179.034 C9H7O4+ 1 179.0339 0.36
  229.086 C14H13O3+ 1 229.0859 0.33
  253.0494 C15H9O4+ 1 253.0495 -0.61
  257.0809 C15H13O4+ 1 257.0808 0.38
  269.0442 C15H9O5+ 1 269.0444 -0.94
  270.0521 C15H10O5+ 1 270.0523 -0.75
  285.0757 C16H13O5+ 1 285.0757 -0.3
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  123.0441 26516.3 3
  149.0233 28142.1 4
  152.0105 9307.6 1
  153.0182 13822.8 1
  170.0209 25407.3 3
  179.034 9302.8 1
  229.086 55353.9 7
  253.0494 25640.9 3
  257.0809 23366.1 3
  269.0442 8949.4 1
  270.0521 94956.7 13
  285.0757 6986929 999
//