ACCESSION: MSBNK-NaToxAq-NA000031
RECORD_TITLE: Daidzein; LC-ESI-ITFT; MS2; CE: 160%; R=15000; [M+H]+
DATE: 2018.08.29
AUTHORS: Tobias Schulze, Hubert Schupke, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)

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: OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=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$MASS_SPECTROMETRY: COLLISION_ENERGY 160 % (nominal)
AC$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 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.260 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 221.0748
MS$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 2.9.1

PK$SPLASH: splash10-014i-9800000000-7755a98971e73d03fc09
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -2.98
  53.0384 C4H5+ 1 53.0386 -3.11
  63.0229 C5H3+ 1 63.0229 -0.71
  65.0385 C5H5+ 1 65.0386 -0.54
  68.9971 C3HO2+ 1 68.9971 0.21
  75.023 C6H3+ 1 75.0229 0.95
  77.0387 C6H5+ 1 77.0386 2.01
  78.0466 C6H6+ 1 78.0464 1.94
  81.0336 C5H5O+ 1 81.0335 1.61
  89.0388 C7H5+ 1 89.0386 2.56
  91.0545 C7H7+ 1 91.0542 2.74
  95.0494 C6H7O+ 1 95.0491 2.45
  102.0468 C8H6+ 1 102.0464 3.66
  103.0545 C8H7+ 1 103.0542 2.82
  105.0339 C7H5O+ 1 105.0335 3.6
  105.0451 C6H5N2+ 1 105.0447 3.28
  115.0545 C9H7+ 1 115.0542 2.57
  126.0466 C10H6+ 1 126.0464 1.27
  127.0544 C10H7+ 1 127.0542 1.25
  128.0622 C10H8+ 1 128.0621 0.96
  131.0492 C9H7O+ 1 131.0491 0.75
  137.0236 C7H5O3+ 1 137.0233 1.78
  139.0545 C11H7+ 1 139.0542 2.06
  141.0699 C11H9+ 1 141.0699 0.27
  150.0466 C12H6+ 1 150.0464 1.54
  151.0544 C12H7+ 1 151.0542 1.02
  152.0622 C12H8+ 1 152.0621 0.91
  153.07 C12H9+ 1 153.0699 1.1
  155.0605 C10H7N2+ 1 155.0604 1.12
  168.057 C12H8O+ 1 168.057 0.35
  169.0073 C14H+ 1 169.0073 0.35
  179.0605 C12H7N2+ 1 179.0604 0.79
  181.0651 C13H9O+ 1 181.0648 1.55
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  51.0228 4504 33
  53.0384 11497.1 84
  63.0229 8695.4 63
  65.0385 136337.6 999
  68.9971 11415.1 83
  75.023 7658.4 56
  77.0387 16873.6 123
  78.0466 12086.2 88
  81.0336 32989.8 241
  89.0388 13541 99
  91.0545 53147.2 389
  95.0494 4078.1 29
  102.0468 8980.3 65
  103.0545 4661.7 34
  105.0339 10662.5 78
  105.0451 24865.7 182
  115.0545 32340 236
  126.0466 8601 63
  127.0544 9199.3 67
  128.0622 28505 208
  131.0492 4076.4 29
  137.0236 2497.9 18
  139.0545 5292.5 38
  141.0699 11315.5 82
  150.0466 7062.9 51
  151.0544 12404.8 90
  152.0622 82669.6 605
  153.07 4724.8 34
  155.0605 14242.9 104
  168.057 2252.8 16
  169.0073 931.1 6
  179.0605 7561.1 55
  181.0651 4109.7 30
//