ACCESSION: MSBNK-NaToxAq-NA003268
RECORD_TITLE: Daidzein; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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$SPLASH: splash10-0f84-1910000000-ed97e250f3558d3e94d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0337 C5H5O+ 1 81.0335 3.17
  91.0542 C7H7+ 1 91.0542 0.2
  119.0492 C8H7O+ 1 119.0491 0.49
  121.0284 C7H5O2+ 1 121.0284 -0.05
  128.0619 C10H8+ 1 128.0621 -0.88
  129.0697 C10H9+ 1 129.0699 -1.35
  131.0493 C9H7O+ 1 131.0491 1.42
  134.036 C8H6O2+ 1 134.0362 -1.85
  137.0234 C7H5O3+ 1 137.0233 0.26
  143.0858 C11H11+ 1 143.0855 2.04
  145.0282 C9H5O2+ 1 145.0284 -1.67
  149.0238 C8H5O3+ 1 149.0233 3.11
  152.0621 C12H8+ 1 152.0621 0.53
  153.0698 C12H9+ 1 153.0699 -0.28
  157.0651 C11H9O+ 1 157.0648 2.19
  171.0806 C12H11O+ 1 171.0804 0.9
  181.0648 C13H9O+ 1 181.0648 -0.21
  182.0731 C13H10O+ 1 182.0726 2.65
  184.0515 C12H8O2+ 1 184.0519 -2.13
  197.0593 C13H9O2+ 1 197.0597 -2.18
  198.0676 C13H10O2+ 1 198.0675 0.21
  199.0754 C13H11O2+ 1 199.0754 0.06
  209.0591 C14H9O2+ 1 209.0597 -2.9
  227.07 C14H11O3+ 1 227.0703 -1.01
  237.0545 C15H9O3+ 1 237.0546 -0.38
  255.0654 C15H11O4+ 1 255.0652 0.83
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  81.0337 1624 67
  91.0542 23978.4 996
  119.0492 6875.2 285
  121.0284 2170.1 90
  128.0619 4570 189
  129.0697 3054.3 126
  131.0493 2155.2 89
  134.036 1543.8 64
  137.0234 24030.3 999
  143.0858 2463.7 102
  145.0282 2582.9 107
  149.0238 1353.1 56
  152.0621 7120.3 296
  153.0698 15203.1 632
  157.0651 3685 153
  171.0806 3736.6 155
  181.0648 23168.1 963
  182.0731 2074.3 86
  184.0515 2555.6 106
  197.0593 3036.2 126
  198.0676 1702.3 70
  199.0754 22749 945
  209.0591 1994 82
  227.07 7234.9 300
  237.0545 4503.7 187
  255.0654 6383.6 265
//