ACCESSION: MSBNK-CASMI_2016-SM882851
RECORD_TITLE: Daidzein; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8828

CH$NAME: Daidzein
CH$NAME: 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₀O₄
CH$EXACT_MASS: 254.05791
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.231 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 253.0506
MS$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 2.3.1

PK$SPLASH: splash10-0udi-0090000000-ecf0c7acd772561de85a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  132.0214 C8H4O2- 1 132.0217 -1.76
  133.0293 C8H5O2- 1 133.0295 -1.2
  135.0087 C7H3O3- 1 135.0088 -0.54
  153.0191 C7H5O4- 1 153.0193 -1.45
  160.0165 C9H4O3- 1 160.0166 -0.34
  169.066 C12H9O- 1 169.0659 0.55
  180.0579 C13H8O- 1 180.0581 -0.83
  181.0658 C13H9O- 1 181.0659 -0.27
  183.0446 C12H7O2- 1 183.0452 -3.11
  195.0454 C13H7O2- 1 195.0452 1.04
  196.053 C13H8O2- 1 196.053 -0.02
  197.0609 C13H9O2- 1 197.0608 0.33
  208.053 C14H8O2- 1 208.053 0.04
  209.0607 C14H9O2- 1 209.0608 -0.28
  210.032 C13H6O3- 1 210.0322 -1.13
  211.04 C13H7O3- 1 211.0401 -0.22
  223.0399 C14H7O3- 1 223.0401 -0.56
  224.0479 C14H8O3- 1 224.0479 0.03
  225.0557 C14H9O3- 1 225.0557 -0.2
  252.043 C15H8O4- 1 252.0428 0.73
  253.0506 C15H9O4- 1 253.0506 0.04
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  132.0214 82825.8 3
  133.0293 290504.6 10
  135.0087 301494.3 11
  153.0191 34520.4 1
  160.0165 31911.3 1
  169.066 130513.3 4
  180.0579 109176.9 4
  181.0658 69921.5 2
  183.0446 36049.8 1
  195.0454 61923.2 2
  196.053 178765.1 6
  197.0609 249743.9 9
  208.053 365450.6 13
  209.0607 521835.9 19
  210.032 34194.4 1
  211.04 51815.3 1
  223.0399 188130.1 7
  224.0479 667013.7 25
  225.0557 328288.7 12
  252.043 186405.4 7
  253.0506 26433456 999
//