ACCESSION: MSBNK-NaToxAq-NA003267
RECORD_TITLE: Daidzein; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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 9.200 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 116.9858
MS$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$SPLASH: splash10-001d-1920000000-bb55e668fd32c988e9ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0335 C5H5O+ 1 81.0335 0.72
  91.0542 C7H7+ 1 91.0542 -0.39
  119.049 C8H7O+ 1 119.0491 -0.79
  121.0287 C7H5O2+ 1 121.0284 2.66
  128.0619 C10H8+ 1 128.0621 -0.88
  129.0699 C10H9+ 1 129.0699 0.07
  131.049 C9H7O+ 1 131.0491 -0.91
  131.0855 C10H11+ 1 131.0855 0.07
  133.0285 C8H5O2+ 1 133.0284 0.78
  134.0361 C8H6O2+ 1 134.0362 -1.17
  137.0233 C7H5O3+ 1 137.0233 -0.41
  143.0857 C11H11+ 1 143.0855 0.97
  145.0282 C9H5O2+ 1 145.0284 -1.25
  149.0234 C8H5O3+ 1 149.0233 0.24
  152.0619 C12H8+ 1 152.0621 -0.98
  153.0698 C12H9+ 1 153.0699 -0.78
  157.0649 C11H9O+ 1 157.0648 0.73
  169.0649 C12H9O+ 1 169.0648 0.55
  171.0803 C12H11O+ 1 171.0804 -0.97
  181.0646 C13H9O+ 1 181.0648 -0.88
  182.0734 C13H10O+ 1 182.0726 4.08
  184.0517 C12H8O2+ 1 184.0519 -0.72
  197.0599 C13H9O2+ 1 197.0597 1.22
  198.0673 C13H10O2+ 1 198.0675 -0.94
  199.0752 C13H11O2+ 1 199.0754 -0.63
  209.0597 C14H9O2+ 1 209.0597 0.17
  227.07 C14H11O3+ 1 227.0703 -1.34
  237.0543 C15H9O3+ 1 237.0546 -1.28
  255.065 C15H11O4+ 1 255.0652 -0.67
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  81.0335 1142.6 29
  91.0542 20367.9 525
  119.049 7315 188
  121.0287 1395.3 36
  128.0619 5732.2 147
  129.0699 4729.9 122
  131.049 2062.3 53
  131.0855 1098 28
  133.0285 2053.7 53
  134.0361 2299.1 59
  137.0233 32012.1 826
  143.0857 3758.4 97
  145.0282 2563 66
  149.0234 2515.6 64
  152.0619 3555.6 91
  153.0698 13840.8 357
  157.0649 5230.5 135
  169.0649 1033.7 26
  171.0803 6613.7 170
  181.0646 25148 649
  182.0734 1356.3 35
  184.0517 3332.2 86
  197.0599 2490.8 64
  198.0673 2013.9 51
  199.0752 38693.8 999
  209.0597 1896.3 48
  227.07 15347.4 396
  237.0543 7528.2 194
  255.065 15626.7 403
//