ACCESSION: MSBNK-UFZ-UF423954
RECORD_TITLE: Daidzein; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M-H]-
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4239

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: OC1=CC=C(C=C1)C1=COC2=CC(O)=CC=C2C1=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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 21.658 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 212.9994
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0506
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 2.2.1

PK$SPLASH: splash10-0adi-0390000000-d8454db20ec974596e0a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.019 C6H3O- 1 91.0189 0.21
  117.0343 C8H5O- 1 117.0346 -2.07
  133.0295 C8H5O2- 1 133.0295 -0.35
  135.0088 C7H3O3- 1 135.0088 0.34
  160.0167 C9H4O3- 1 160.0166 0.78
  167.0504 C12H7O- 1 167.0502 1.1
  169.0661 C12H9O- 1 169.0659 1.32
  179.0495 C13H7O- 1 179.0502 -4.08
  180.0581 C13H8O- 1 180.0581 0.46
  181.066 C13H9O- 1 181.0659 0.48
  183.0452 C12H7O2- 1 183.0452 0.41
  185.0606 C12H9O2- 1 185.0608 -0.91
  195.0451 C13H7O2- 1 195.0452 -0.19
  196.0531 C13H8O2- 1 196.053 0.7
  197.0607 C13H9O2- 1 197.0608 -0.51
  207.0448 C14H7O2- 1 207.0452 -1.5
  208.0529 C14H8O2- 1 208.053 -0.22
  209.0608 C14H9O2- 1 209.0608 0
  210.0329 C13H6O3- 1 210.0322 3.17
  211.0404 C13H7O3- 1 211.0401 1.43
  223.0395 C14H7O3- 1 223.0401 -2.56
  224.0479 C14H8O3- 1 224.0479 -0.09
  225.0558 C14H9O3- 1 225.0557 0.26
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  91.019 5027.1 44
  117.0343 5822.1 51
  133.0295 8578.4 75
  135.0088 31233.8 274
  160.0167 3669.9 32
  167.0504 4334.1 38
  169.0661 9670.2 85
  179.0495 2776.7 24
  180.0581 10300.5 90
  181.066 10719.8 94
  183.0452 7466 65
  185.0606 8771 77
  195.0451 6745.1 59
  196.0531 16695.1 146
  197.0607 46006.8 404
  207.0448 4905.1 43
  208.0529 45055.7 396
  209.0608 102268 899
  210.0329 4357 38
  211.0404 15360.2 135
  223.0395 13847.4 121
  224.0479 113568.1 999
  225.0558 96656.1 850
//