ACCESSION: MSBNK-NaToxAq-NA003637
RECORD_TITLE: Daidzein; LC-ESI-ITFT; MS2; CE: 100%; R=15000; [M+H]+
DATE: 2020.02.22
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2315

CH$NAME: Daidzein
CH$NAME: 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₀O₄
CH$EXACT_MASS: 254.0579
CH$SMILES: c1cc(ccc1c2coc3cc(ccc3c2=O)O)O
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.213 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 116.9859
MS$FOCUSED_ION: PRECURSOR_M/Z 255.0652
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.14.1

PK$SPLASH: splash10-0f6x-4900000000-33946ded5f3c3dc6503e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.2
  81.0334 C5H5O+ 1 81.0335 -0.8
  91.0542 C7H7+ 1 91.0542 0.05
  105.0337 C7H5O+ 1 105.0335 1.95
  106.0414 C7H6O+ 1 106.0413 0.72
  115.0543 C9H7+ 1 115.0542 0.31
  119.0492 C8H7O+ 1 119.0491 0.15
  128.0622 C10H8+ 1 128.0621 0.78
  131.0491 C9H7O+ 1 131.0491 -0.55
  137.0233 C7H5O3+ 1 137.0233 0.17
  141.0697 C11H9+ 1 141.0699 -1.46
  151.0544 C12H7+ 1 151.0542 1.27
  152.0621 C12H8+ 1 152.0621 0.36
  153.0698 C12H9+ 1 153.0699 -0.75
  169.0649 C12H9O+ 1 169.0648 0.9
  181.0648 C13H9O+ 1 181.0648 0.2
  184.052 C12H8O2+ 1 184.0519 0.4
  198.068 C13H10O2+ 1 198.0675 2.46
  199.0752 C13H11O2+ 1 199.0754 -0.85
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  65.0385 3935.6 120
  81.0334 3089.6 94
  91.0542 32624.8 999
  105.0337 2037.1 62
  106.0414 1564.4 47
  115.0543 2005.9 61
  119.0492 2904.5 88
  128.0622 9123.2 279
  131.0491 2921.1 89
  137.0233 12178.2 372
  141.0697 1424.5 43
  151.0544 2026.8 62
  152.0621 17166.1 525
  153.0698 8371.6 256
  169.0649 1568.2 48
  181.0648 12168.8 372
  184.052 1921.4 58
  198.068 1121.7 34
  199.0752 2213.3 67
//