ACCESSION: MSBNK-NaToxAq-NA003264
RECORD_TITLE: Daidzein; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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$SPLASH: splash10-0a4j-0890000000-dff480c98dfdf6ac41a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.3
  119.0491 C8H7O+ 1 119.0491 -0.15
  121.0285 C7H5O2+ 1 121.0284 0.45
  128.0619 C10H8+ 1 128.0621 -1.12
  129.0698 C10H9+ 1 129.0699 -0.64
  133.0283 C8H5O2+ 1 133.0284 -0.6
  137.0233 C7H5O3+ 1 137.0233 -0.19
  143.0855 C11H11+ 1 143.0855 0.12
  145.0284 C9H5O2+ 1 145.0284 -0.2
  149.0233 C8H5O3+ 1 149.0233 0.14
  153.0698 C12H9+ 1 153.0699 -0.68
  157.0648 C11H9O+ 1 157.0648 0.05
  165.0694 C13H9+ 1 165.0699 -2.9
  171.0804 C12H11O+ 1 171.0804 -0.25
  181.0648 C13H9O+ 1 181.0648 0.05
  184.0526 C12H8O2+ 1 184.0519 3.68
  185.0602 C12H9O2+ 1 185.0597 2.92
  197.0607 C13H9O2+ 1 197.0597 4.86
  199.0753 C13H11O2+ 1 199.0754 -0.33
  209.0593 C14H9O2+ 1 209.0597 -2.02
  210.0671 C14H10O2+ 1 210.0675 -2.09
  211.0753 C14H11O2+ 1 211.0754 -0.42
  226.0616 C14H10O3+ 1 226.0624 -3.84
  227.0701 C14H11O3+ 1 227.0703 -0.54
  237.0544 C15H9O3+ 1 237.0546 -0.96
  255.0651 C15H11O4+ 1 255.0652 -0.43
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  91.0542 11250.6 62
  119.0491 7683.1 42
  121.0285 1592.3 8
  128.0619 1828.6 10
  129.0698 4192.7 23
  133.0283 5248.1 29
  137.0233 47172.9 262
  143.0855 3109.7 17
  145.0284 7887 43
  149.0233 3730.5 20
  153.0698 7370.3 41
  157.0648 7552.9 42
  165.0694 1296.9 7
  171.0804 9303.7 51
  181.0648 21280.3 118
  184.0526 1462.1 8
  185.0602 1948.1 10
  197.0607 1439 8
  199.0753 99562.2 554
  209.0593 4132.4 23
  210.0671 1627.6 9
  211.0753 2119.5 11
  226.0616 1413.2 7
  227.0701 45645.6 254
  237.0544 18666.8 103
  255.0651 179476.1 999
//