ACCESSION: MSBNK-Eawag-EQ326553
RECORD_TITLE: Genistein; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3265

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: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)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 446-72-0
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 269.0453
MS$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 1.9.6

PK$SPLASH: splash10-014i-0190000000-420b0e9cca5700d25589
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.024 C5H3- 1 63.024 -0.22
  65.0033 C4HO- 1 65.0033 -0.43
  83.0139 C4H3O2- 1 83.0139 0.09
  89.0033 C6HO- 1 89.0033 0.24
  91.0189 C6H3O- 1 91.0189 -0.42
  107.0139 C6H3O2- 1 107.0139 -0.03
  117.0345 C8H5O- 1 117.0346 -0.58
  132.0215 C8H4O2- 1 132.0217 -1.2
  133.0295 C8H5O2- 1 133.0295 -0.1
  135.0088 C7H3O3- 1 135.0088 0.31
  135.0451 C8H7O2- 1 135.0452 -0.24
  151.0037 C7H3O4- 1 151.0037 -0.01
  155.0503 C11H7O- 1 155.0502 0.2
  157.0294 C10H5O2- 1 157.0295 -0.46
  157.0658 C11H9O- 1 157.0659 -0.69
  159.0451 C10H7O2- 1 159.0452 -0.08
  161.0245 C9H5O3- 1 161.0244 0.33
  169.0659 C12H9O- 1 169.0659 0.19
  171.0452 C11H7O2- 1 171.0452 0.22
  173.0609 C11H9O2- 1 173.0608 0.39
  176.0112 C9H4O4- 1 176.0115 -1.57
  180.0581 C13H8O- 1 180.0581 0.43
  181.0659 C13H9O- 1 181.0659 0.34
  182.0374 C12H6O2- 1 182.0373 0.18
  183.0451 C12H7O2- 1 183.0452 -0.34
  195.0449 C13H7O2- 1 195.0452 -1.4
  196.0529 C13H8O2- 1 196.053 -0.65
  197.0608 C13H9O2- 1 197.0608 -0.22
  199.04 C12H7O3- 1 199.0401 -0.14
  201.0557 C12H9O3- 1 201.0557 0.06
  208.0534 C14H8O2- 1 208.053 2.12
  213.0557 C13H9O3- 1 213.0557 0.15
  223.0398 C14H7O3- 1 223.0401 -1.2
  224.0479 C14H8O3- 1 224.0479 0.12
  225.0558 C14H9O3- 1 225.0557 0.28
  227.0351 C13H7O4- 1 227.035 0.43
  240.0426 C14H8O4- 1 240.0428 -1.03
  241.0506 C14H9O4- 1 241.0506 -0.05
  268.0373 C15H8O5- 1 268.0377 -1.69
  269.0455 C15H9O5- 1 269.0455 -0.14
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  63.024 2868977.8 9
  65.0033 2039455.1 6
  83.0139 609353.3 2
  89.0033 617839.2 2
  91.0189 1703845.8 5
  107.0139 4924818.5 16
  117.0345 358429.3 1
  132.0215 688384.9 2
  133.0295 10929392 36
  135.0088 2322718.5 7
  135.0451 1807170.5 5
  151.0037 1367785.2 4
  155.0503 1056425.8 3
  157.0294 1860215.5 6
  157.0658 956624.6 3
  159.0451 5767760 19
  161.0245 1107720.8 3
  169.0659 3012763.8 9
  171.0452 818806.6 2
  173.0609 707595.8 2
  176.0112 518030.4 1
  180.0581 3040399.8 10
  181.0659 9524589 31
  182.0374 591416.1 1
  183.0451 5323072.5 17
  195.0449 620058.6 2
  196.0529 2460806.8 8
  197.0608 4682800.5 15
  199.04 2640570.2 8
  201.0557 8687889 28
  208.0534 319042.5 1
  213.0557 2875721.8 9
  223.0398 777313.3 2
  224.0479 6754598 22
  225.0558 8514969 28
  227.0351 2854829 9
  240.0426 1243990 4
  241.0506 3312185 10
  268.0373 814868.4 2
  269.0455 303120736 999
//