MassBank Record: RP018113



 Daidzein; LC-ESI-QTOF; MS2; CE: 40; R=; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 //