ACCESSION: MSBNK-BGC_Munich-RP018113
RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; CE: 40; R=; [M-H]-
DATE: 2017.11.29
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 181

CH$NAME: Daidzein
CH$NAME: 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₅H₁₀O₄
CH$EXACT_MASS: 254.0579
CH$SMILES: O=C\1c3c(O/C=C/1c2ccc(O)cc2)cc(O)cc3
CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
CH$LINK: CAS 486-66-8
CH$LINK: CHEBI 28197
CH$LINK: KEGG C10208
CH$LINK: LIPIDMAPS LMPK12050038
CH$LINK: PUBCHEM CID:5281708
CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4445025
CH$LINK: COMPTOX DTXSID9022310

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.597 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 253.0512
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0506
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-0kml-2290000000-feda77b8795f0b851e60
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  63.0234 58 13
  65.0035 122 28
  79.0183 36 8
  89.0404 184 42
  91.0193 3542 822
  92.0219 188 43
  93.0353 78 18
  95.0142 46 10
  104.0267 100 23
  116.0269 42 9
  120.0216 30 6
  132.0215 162 37
  133.0305 338 78
  135.0098 140 32
  153.0216 32 7
  167.0504 150 34
  168.0575 88 20
  169.0668 240 55
  180.0593 758 176
  181.0644 134 31
  182.0384 44 10
  195.0469 916 212
  196.0537 762 177
  197.0613 336 78
  200.0492 28 6
  206.0367 32 7
  207.0426 28 6
  208.0537 2858 663
  209.0615 910 211
  210.0338 144 33
  211.0408 120 27
  223.0411 2810 652
  224.0487 2310 536
  225.0566 576 133
  251.0338 146 33
  252.0431 350 81
  253.0512 4300 999
//