ACCESSION: MSBNK-CASMI_2016-SM882751
RECORD_TITLE: Genistein; 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 8827

CH$NAME: Genistein
CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₀O₅
CH$EXACT_MASS: 270.05282
CH$SMILES: OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
CH$LINK: CAS 152-95-4
CH$LINK: CHEBI 28088
CH$LINK: KEGG C06563
CH$LINK: LIPIDMAPS LMPK12050218
CH$LINK: PUBCHEM CID:5280961
CH$LINK: INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4444448
CH$LINK: COMPTOX DTXSID5022308

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 9.955 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 269.0455
MS$FOCUSED_ION: PRECURSOR_M/Z 269.0455
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$SPLASH: splash10-014i-0190000000-3a2edef598996d8ee33a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  132.0215 C8H4O2- 1 132.0217 -1.41
  133.0294 C8H5O2- 1 133.0295 -1.08
  135.0087 C7H3O3- 1 135.0088 -0.42
  135.0451 C8H7O2- 1 135.0452 -0.26
  151.0037 C7H3O4- 1 151.0037 0.41
  155.0502 C11H7O- 1 155.0502 -0.1
  157.0296 C10H5O2- 1 157.0295 0.38
  157.0659 C11H9O- 1 157.0659 0.23
  159.0452 C10H7O2- 1 159.0452 0.21
  161.0247 C9H5O3- 1 161.0244 1.71
  167.0502 C12H7O- 1 167.0502 -0.3
  169.066 C12H9O- 1 169.0659 0.73
  171.045 C11H7O2- 1 171.0452 -0.81
  173.0607 C11H9O2- 1 173.0608 -0.68
  176.0118 C9H4O4- 1 176.0115 1.93
  180.0581 C13H8O- 1 180.0581 0.02
  181.0659 C13H9O- 1 181.0659 0.16
  182.0373 C12H6O2- 1 182.0373 -0.33
  183.0452 C12H7O2- 1 183.0452 0.39
  195.0451 C13H7O2- 1 195.0452 -0.37
  196.0531 C13H8O2- 1 196.053 0.37
  197.0609 C13H9O2- 1 197.0608 0.57
  199.0401 C12H7O3- 1 199.0401 0.15
  201.0558 C12H9O3- 1 201.0557 0.31
  213.0556 C13H9O3- 1 213.0557 -0.42
  223.0403 C14H7O3- 1 223.0401 1.15
  224.0481 C14H8O3- 1 224.0479 0.71
  225.0559 C14H9O3- 1 225.0557 1.02
  227.0351 C13H7O4- 1 227.035 0.72
  240.0424 C14H8O4- 1 240.0428 -1.64
  241.0508 C14H9O4- 1 241.0506 0.87
  268.0374 C15H8O5- 1 268.0377 -1.31
  269.0456 C15H9O5- 1 269.0455 0.33
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  132.0215 82133.7 3
  133.0294 953899.1 44
  135.0087 114793.6 5
  135.0451 178868.8 8
  151.0037 76325.8 3
  155.0502 87789.9 4
  157.0296 143770.7 6
  157.0659 53434 2
  159.0452 393112.5 18
  161.0247 52266.4 2
  167.0502 26769.7 1
  169.066 149617.6 7
  171.045 44951.3 2
  173.0607 48546.5 2
  176.0118 26020.7 1
  180.0581 232644.9 10
  181.0659 385163.4 18
  182.0373 35244.3 1
  183.0452 273936.3 12
  195.0451 47435.6 2
  196.0531 179146.9 8
  197.0609 176902.6 8
  199.0401 138410.7 6
  201.0558 310162.7 14
  213.0556 113779.3 5
  223.0403 44651 2
  224.0481 308944.1 14
  225.0559 240167.3 11
  227.0351 97043.2 4
  240.0424 85416 4
  241.0508 116528.2 5
  268.0374 42487.8 1
  269.0456 21289814 999
//