ACCESSION: MSBNK-NaToxAq-NA003266
RECORD_TITLE: Daidzein; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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$SPLASH: splash10-052k-1930000000-82a6cf500cbefcf46506
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9973 C3HO2+ 1 68.9971 2.2
  81.0335 C5H5O+ 1 81.0335 0.16
  91.0542 C7H7+ 1 91.0542 0.12
  105.0334 C7H5O+ 1 105.0335 -0.72
  119.0492 C8H7O+ 1 119.0491 0.11
  121.0284 C7H5O2+ 1 121.0284 0.26
  128.062 C10H8+ 1 128.0621 -0.05
  129.07 C10H9+ 1 129.0699 0.66
  131.0486 C9H7O+ 1 131.0491 -3.82
  131.0854 C10H11+ 1 131.0855 -0.63
  133.0281 C8H5O2+ 1 133.0284 -2.55
  134.0365 C8H6O2+ 1 134.0362 2.14
  137.0233 C7H5O3+ 1 137.0233 -0.08
  143.0856 C11H11+ 1 143.0855 0.44
  145.0284 C9H5O2+ 1 145.0284 0.01
  149.0233 C8H5O3+ 1 149.0233 -0.17
  152.0623 C12H8+ 1 152.0621 1.73
  153.0699 C12H9+ 1 153.0699 -0.08
  157.0649 C11H9O+ 1 157.0648 0.54
  169.0653 C12H9O+ 1 169.0648 2.81
  171.0804 C12H11O+ 1 171.0804 -0.17
  181.0648 C13H9O+ 1 181.0648 0.22
  182.0729 C13H10O+ 1 182.0726 1.56
  184.0523 C12H8O2+ 1 184.0519 2.52
  197.0602 C13H9O2+ 1 197.0597 2.46
  198.0675 C13H10O2+ 1 198.0675 -0.17
  199.0753 C13H11O2+ 1 199.0754 -0.17
  209.0593 C14H9O2+ 1 209.0597 -1.8
  226.0614 C14H10O3+ 1 226.0624 -4.52
  227.0702 C14H11O3+ 1 227.0703 -0.2
  237.0547 C15H9O3+ 1 237.0546 0.46
  255.0652 C15H11O4+ 1 255.0652 0.11
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  68.9973 1452.9 21
  81.0335 1288.5 18
  91.0542 22889.9 336
  105.0334 1456.2 21
  119.0492 9523.3 139
  121.0284 2566.5 37
  128.062 4815 70
  129.07 4577.5 67
  131.0486 1265.6 18
  131.0854 1400.6 20
  133.0281 2469.8 36
  134.0365 1782.8 26
  137.0233 40660.3 597
  143.0856 3979.2 58
  145.0284 5462.5 80
  149.0233 2789.5 41
  152.0623 2744.7 40
  153.0699 14627.2 215
  157.0649 5547.1 81
  169.0653 1105.5 16
  171.0804 10804.7 158
  181.0648 31847.3 468
  182.0729 2128.4 31
  184.0523 3917.4 57
  197.0602 3447.7 50
  198.0675 1682.5 24
  199.0753 67962.2 999
  209.0593 3494.3 51
  226.0614 1284.5 18
  227.0702 27144.6 399
  237.0547 13166 193
  255.0652 42962.2 631
//