ACCESSION: MSBNK-NaToxAq-NA003265
RECORD_TITLE: Daidzein; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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$SPLASH: splash10-0a4s-0950000000-42ec083c90731a1f399e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9972 C3HO2+ 1 68.9971 0.65
  91.0542 C7H7+ 1 91.0542 -0.22
  105.0336 C7H5O+ 1 105.0335 1.38
  119.0491 C8H7O+ 1 119.0491 -0.34
  121.0287 C7H5O2+ 1 121.0284 2.09
  128.0623 C10H8+ 1 128.0621 1.98
  129.0698 C10H9+ 1 129.0699 -0.52
  131.0489 C9H7O+ 1 131.0491 -1.84
  133.0284 C8H5O2+ 1 133.0284 0.32
  134.0368 C8H6O2+ 1 134.0362 4.3
  137.0233 C7H5O3+ 1 137.0233 0.04
  143.0856 C11H11+ 1 143.0855 0.22
  145.0285 C9H5O2+ 1 145.0284 0.75
  149.0235 C8H5O3+ 1 149.0233 0.96
  152.0624 C12H8+ 1 152.0621 2.54
  153.0699 C12H9+ 1 153.0699 0.42
  157.0649 C11H9O+ 1 157.0648 0.54
  165.0696 C13H9+ 1 165.0699 -1.51
  169.0652 C12H9O+ 1 169.0648 2.27
  171.0805 C12H11O+ 1 171.0804 0.1
  181.0648 C13H9O+ 1 181.0648 0.05
  182.0731 C13H10O+ 1 182.0726 2.82
  184.0518 C12H8O2+ 1 184.0519 -0.47
  185.0603 C12H9O2+ 1 185.0597 3.09
  197.0595 C13H9O2+ 1 197.0597 -1.26
  198.0684 C13H10O2+ 1 198.0675 4.45
  199.0753 C13H11O2+ 1 199.0754 -0.1
  209.0595 C14H9O2+ 1 209.0597 -0.93
  210.0674 C14H10O2+ 1 210.0675 -0.42
  211.0753 C14H11O2+ 1 211.0754 -0.2
  227.0702 C14H11O3+ 1 227.0703 -0.4
  237.0546 C15H9O3+ 1 237.0546 0.07
  255.0652 C15H11O4+ 1 255.0652 -0.13
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  68.9972 892.2 9
  91.0542 16206.5 163
  105.0336 1767.5 17
  119.0491 9281.1 93
  121.0287 2341.6 23
  128.0623 2939.5 29
  129.0698 4235 42
  131.0489 1838.5 18
  133.0284 3526 35
  134.0368 2395.4 24
  137.0233 49330.9 497
  143.0856 3911.3 39
  145.0285 7602 76
  149.0235 4874.1 49
  152.0624 1878 18
  153.0699 15199 153
  157.0649 8586.8 86
  165.0696 1072.2 10
  169.0652 1331.2 13
  171.0805 10033 101
  181.0648 29087.1 293
  182.0731 1645.9 16
  184.0518 3858.3 38
  185.0603 1835.8 18
  197.0595 2552.4 25
  198.0684 1665.5 16
  199.0753 93213.4 940
  209.0595 3736.7 37
  210.0674 1294.3 13
  211.0753 1566.3 15
  227.0702 40679.5 410
  237.0546 17104.9 172
  255.0652 98995.8 999
//