ACCESSION: MSBNK-NaToxAq-NA003636
RECORD_TITLE: Daidzein; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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 9.213 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 116.9859
MS$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$SPLASH: splash10-0f7x-3900000000-344aac1d896b087a0a06
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.2
  77.0388 C6H5+ 1 77.0386 2.69
  81.0334 C5H5O+ 1 81.0335 -0.8
  91.0542 C7H7+ 1 91.0542 -0.37
  105.0336 C7H5O+ 1 105.0335 0.64
  106.0414 C7H6O+ 1 106.0413 0.79
  115.0543 C9H7+ 1 115.0542 0.58
  119.0491 C8H7O+ 1 119.0491 -0.3
  121.0285 C7H5O2+ 1 121.0284 0.75
  128.062 C10H8+ 1 128.0621 -0.05
  129.0697 C10H9+ 1 129.0699 -1.35
  131.0491 C9H7O+ 1 131.0491 -0.09
  134.0359 C8H6O2+ 1 134.0362 -2.17
  137.0233 C7H5O3+ 1 137.0233 -0.39
  141.0698 C11H9+ 1 141.0699 -0.49
  143.0853 C11H11+ 1 143.0855 -1.45
  145.028 C9H5O2+ 1 145.0284 -2.7
  152.062 C12H8+ 1 152.0621 -0.45
  153.0698 C12H9+ 1 153.0699 -0.35
  157.0646 C11H9O+ 1 157.0648 -1.38
  169.0649 C12H9O+ 1 169.0648 0.54
  171.0802 C12H11O+ 1 171.0804 -1.35
  181.0646 C13H9O+ 1 181.0648 -0.98
  182.0732 C13H10O+ 1 182.0726 3.05
  184.0523 C12H8O2+ 1 184.0519 2.15
  197.0596 C13H9O2+ 1 197.0597 -0.54
  198.0676 C13H10O2+ 1 198.0675 0.53
  199.0749 C13H11O2+ 1 199.0754 -2.31
  227.07 C14H11O3+ 1 227.0703 -1.3
  237.0554 C15H9O3+ 1 237.0546 3.1
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  65.0385 4939.5 132
  77.0388 903.4 24
  81.0334 5331.7 142
  91.0542 37311.8 999
  105.0336 1949.7 52
  106.0414 2963.5 79
  115.0543 1903.2 50
  119.0491 5384.2 144
  121.0285 1353.8 36
  128.062 10269.5 274
  129.0697 2053.9 54
  131.0491 2535.8 67
  134.0359 1595.3 42
  137.0233 19124.3 512
  141.0698 1354.1 36
  143.0853 1723.5 46
  145.028 1570.5 42
  152.062 20707.1 554
  153.0698 13140.1 351
  157.0646 2084.6 55
  169.0649 2353.8 63
  171.0802 1483.2 39
  181.0646 17198 460
  182.0732 2119.3 56
  184.0523 3489.4 93
  197.0596 3884.1 103
  198.0676 2144.1 57
  199.0749 5385.5 144
  227.07 1065.3 28
  237.0554 1593.4 42
//