ACCESSION: MSBNK-UFZ-UF416353
RECORD_TITLE: Daidzein; LC-ESI-ITFT; MS2; CE: 35; 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 4163

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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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$SPLASH: splash10-0zor-0290000000-7a332c9d58ed0ebe364c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.019 C6H3O- 1 91.0189 0.79
  117.0346 C8H5O- 1 117.0346 0.08
  133.0295 C8H5O2- 1 133.0295 -0.35
  135.0087 C7H3O3- 1 135.0088 -0.34
  160.0162 C9H4O3- 1 160.0166 -2.75
  167.0501 C12H7O- 1 167.0502 -0.91
  169.0657 C12H9O- 1 169.0659 -1.38
  179.0505 C13H7O- 1 179.0502 1.46
  180.0579 C13H8O- 1 180.0581 -0.72
  181.0658 C13H9O- 1 181.0659 -0.36
  183.0449 C12H7O2- 1 183.0452 -1.51
  185.0608 C12H9O2- 1 185.0608 -0.25
  195.0452 C13H7O2- 1 195.0452 0.12
  196.053 C13H8O2- 1 196.053 0
  197.0606 C13H9O2- 1 197.0608 -1.05
  207.0446 C14H7O2- 1 207.0452 -2.53
  208.0529 C14H8O2- 1 208.053 -0.22
  209.0606 C14H9O2- 1 209.0608 -0.8
  210.0322 C13H6O3- 1 210.0322 -0.09
  211.0399 C13H7O3- 1 211.0401 -1.03
  223.0399 C14H7O3- 1 223.0401 -0.65
  224.0477 C14H8O3- 1 224.0479 -0.83
  225.0556 C14H9O3- 1 225.0557 -0.35
  253.0504 C15H9O4- 1 253.0506 -1.08
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  91.019 5405.3 23
  117.0346 8701.6 37
  133.0295 12273.2 53
  135.0087 38997.9 170
  160.0162 7290.4 31
  167.0501 4578 19
  169.0657 13147.3 57
  179.0505 5488.6 23
  180.0579 14091.7 61
  181.0658 17269.8 75
  183.0449 8148.3 35
  185.0608 17306.1 75
  195.0452 7304.5 31
  196.053 25894 112
  197.0606 65911 287
  207.0446 6474.2 28
  208.0529 60806.7 265
  209.0606 144683.7 631
  210.0322 10205.1 44
  211.0399 21121.9 92
  223.0399 20080 87
  224.0477 156959.3 684
  225.0556 129199.5 563
  253.0504 228991.7 999
//