ACCESSION: MSBNK-NaToxAq-NA000033
RECORD_TITLE: Daidzein; LC-ESI-ITFT; MS2; CE: 170%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 170 % (nominal)
AC$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$SPLASH: splash10-014i-9600000000-e4357e252d82d1d05332
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -1.56
  53.0386 C4H5+ 1 53.0386 0.05
  63.023 C5H3+ 1 63.0229 1.35
  65.0387 C5H5+ 1 65.0386 1.57
  68.9973 C3HO2+ 1 68.9971 2.87
  75.0231 C6H3+ 1 75.0229 2.78
  77.0389 C6H5+ 1 77.0386 3.9
  78.0468 C6H6+ 1 78.0464 4.67
  81.0338 C5H5O+ 1 81.0335 3.49
  91.0547 C7H7+ 1 91.0542 4.92
  95.0495 C6H7O+ 1 95.0491 3.9
  103.0547 C8H7+ 1 103.0542 4.82
  105.0338 C7H5O+ 1 105.0335 2.73
  115.0548 C9H7+ 1 115.0542 4.82
  126.0468 C10H6+ 1 126.0464 3.51
  127.0547 C10H7+ 1 127.0542 3.71
  128.0625 C10H8+ 1 128.0621 3.82
  131.0492 C9H7O+ 1 131.0491 0.75
  141.0705 C11H9+ 1 141.0699 4.17
  150.0466 C12H6+ 1 150.0464 1.14
  151.0548 C12H7+ 1 151.0542 3.65
  152.0625 C12H8+ 1 152.0621 3.12
  155.0609 C10H7N2+ 1 155.0604 3.67
  168.057 C12H8O+ 1 168.057 -0.01
  169.0076 C14H+ 1 169.0073 1.97
  179.0607 C12H7N2+ 1 179.0604 1.72
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  51.0228 3442.1 60
  53.0386 5252.1 92
  63.023 4844.9 85
  65.0387 56433.7 999
  68.9973 5924.5 104
  75.0231 4348 76
  77.0389 6784.3 120
  78.0468 4855 85
  81.0338 10347.6 183
  91.0547 16574.8 293
  95.0495 1512.3 26
  103.0547 1239.9 21
  105.0338 2033.7 36
  115.0548 12861.6 227
  126.0468 5348.8 94
  127.0547 2196.2 38
  128.0625 8819 156
  131.0492 1606.4 28
  141.0705 3448.7 61
  150.0466 2988.7 52
  151.0548 5567.3 98
  152.0625 26051.8 461
  155.0609 5741.3 101
  168.057 1325.1 23
  169.0076 1205.7 21
  179.0607 3012.7 53
//