ACCESSION: MSBNK-Eawag-EQ326559
RECORD_TITLE: Genistein; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-014i-9100000000-8d38036ee57ded4ff3fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.024 C4H3- 1 51.024 -0.46
  61.0084 C5H- 1 61.0084 0.43
  62.0162 C5H2- 1 62.0162 0.67
  63.0241 C5H3- 1 63.024 0.58
  63.9955 C4O- 1 63.9955 0.89
  65.0033 C4HO- 1 65.0033 0.8
  67.0191 C4H3O- 1 67.0189 1.82
  68.9983 C3HO2- 1 68.9982 1.41
  73.0084 C6H- 1 73.0084 0.91
  77.0034 C5HO- 1 77.0033 1.97
  77.0397 C6H5- 1 77.0397 0.73
  79.9905 C4O2- 1 79.9904 1.53
  83.0139 C4H3O2- 1 83.0139 0.33
  88.0318 C7H4- 1 88.0318 -0.21
  89.0034 C6HO- 1 89.0033 0.92
  89.0398 C7H5- 1 89.0397 1.75
  91.019 C6H3O- 1 91.0189 0.79
  92.0269 C6H4O- 1 92.0268 1.59
  93.0347 C6H5O- 1 93.0346 0.88
  95.0503 C6H7O- 1 95.0502 0.65
  103.0191 C7H3O- 1 103.0189 1.18
  104.0269 C7H4O- 1 104.0268 1.6
  112.0319 C9H4- 1 112.0318 0.37
  116.0268 C8H4O- 1 116.0268 0.4
  117.0346 C8H5O- 1 117.0346 0.44
  123.0454 C7H7O2- 1 123.0452 2.33
  128.0269 C9H4O- 1 128.0268 0.83
  130.0427 C9H6O- 1 130.0424 1.82
  132.0217 C8H4O2- 1 132.0217 0.09
  134.0377 C8H6O2- 1 134.0373 2.7
  140.0268 C10H4O- 1 140.0268 0.48
  141.0346 C10H5O- 1 141.0346 -0.13
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  51.024 39577.2 3
  61.0084 306304.5 26
  62.0162 233900.8 19
  63.0241 2132407 182
  63.9955 1469598.4 125
  65.0033 11693490 999
  67.0191 44206.8 3
  68.9983 61802 5
  73.0084 197882.1 16
  77.0034 59130.2 5
  77.0397 116729.2 9
  79.9905 48230.9 4
  83.0139 31403.2 2
  88.0318 395295.8 33
  89.0034 60743.5 5
  89.0398 107392.8 9
  91.019 169551.2 14
  92.0269 53987.5 4
  93.0347 116168.2 9
  95.0503 227184.4 19
  103.0191 50001.9 4
  104.0269 124658 10
  112.0319 210949.8 18
  116.0268 605252 51
  117.0346 274821.8 23
  123.0454 124819.6 10
  128.0269 133686.7 11
  130.0427 46073.3 3
  132.0217 843428.1 72
  134.0377 113808.4 9
  140.0268 109994.2 9
  141.0346 38941.9 3
//