ACCESSION: MSBNK-Eawag-EQ326558
RECORD_TITLE: Genistein; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-014i-9300000000-4150dab542ca3ac540a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0241 C4H3- 1 51.024 0.91
  61.0084 C5H- 1 61.0084 0.6
  62.0162 C5H2- 1 62.0162 0.83
  63.0241 C5H3- 1 63.024 0.58
  63.9955 C4O- 1 63.9955 0.42
  65.0033 C4HO- 1 65.0033 0.64
  67.019 C4H3O- 1 67.0189 1.07
  68.9983 C3HO2- 1 68.9982 1.26
  73.0084 C6H- 1 73.0084 0.91
  75.0241 C6H3- 1 75.024 1.42
  77.0033 C5HO- 1 77.0033 0.28
  77.0397 C6H5- 1 77.0397 0.08
  79.9904 C4O2- 1 79.9904 0.03
  83.0138 C4H3O2- 1 83.0139 -0.64
  88.0318 C7H4- 1 88.0318 -0.1
  89.0033 C6HO- 1 89.0033 0.02
  89.0397 C7H5- 1 89.0397 0.52
  91.019 C6H3O- 1 91.0189 0.24
  92.0267 C6H4O- 1 92.0268 -0.36
  93.0344 C6H5O- 1 93.0346 -1.81
  95.0136 C5H3O2- 1 95.0139 -2.35
  95.0502 C6H7O- 1 95.0502 0.02
  101.0394 C8H5- 1 101.0397 -2.51
  103.0187 C7H3O- 1 103.0189 -1.92
  104.0268 C7H4O- 1 104.0268 0.26
  107.0135 C6H3O2- 1 107.0139 -2.83
  108.0215 C6H4O2- 1 108.0217 -1.74
  112.0318 C9H4- 1 112.0318 -0.35
  115.055 C9H7- 1 115.0553 -2.73
  116.0268 C8H4O- 1 116.0268 0.23
  117.0346 C8H5O- 1 117.0346 0.18
  119.05 C8H7O- 1 119.0502 -2.25
  120.0213 C7H4O2- 1 120.0217 -2.9
  123.0452 C7H7O2- 1 123.0452 0.79
  125.0394 C10H5- 1 125.0397 -2.11
  128.0268 C9H4O- 1 128.0268 0.6
  129.0348 C9H5O- 1 129.0346 1.56
  130.042 C9H6O- 1 130.0424 -3.18
  132.0217 C8H4O2- 1 132.0217 0.24
  133.0296 C8H5O2- 1 133.0295 0.8
  134.0374 C8H6O2- 1 134.0373 0.54
  135.045 C8H7O2- 1 135.0452 -1.21
  140.0266 C10H4O- 1 140.0268 -1.31
  141.0346 C10H5O- 1 141.0346 0.37
  143.05 C10H7O- 1 143.0502 -1.46
  145.0291 C9H5O2- 1 145.0295 -3.12
  154.0422 C11H6O- 1 154.0424 -1.45
  155.0495 C11H7O- 1 155.0502 -4.76
  156.0211 C10H4O2- 1 156.0217 -4.02
  167.0503 C12H7O- 1 167.0502 0.37
  169.0287 C11H5O2- 1 169.0295 -4.81
  195.0445 C13H7O2- 1 195.0452 -3.09
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  51.0241 58104.5 2
  61.0084 371612.4 19
  62.0162 251387.2 12
  63.0241 6131167 315
  63.9955 2160840.5 111
  65.0033 19443738 999
  67.019 178284.4 9
  68.9983 200631.5 10
  73.0084 42899.6 2
  75.0241 42682.5 2
  77.0033 72934.3 3
  77.0397 252099 12
  79.9904 32212.4 1
  83.0138 262424.1 13
  88.0318 225698.3 11
  89.0033 280429.9 14
  89.0397 377995.5 19
  91.019 747458.6 38
  92.0267 166744.4 8
  93.0344 198697.1 10
  95.0136 44546.1 2
  95.0502 652800.9 33
  101.0394 140201.7 7
  103.0187 56626.8 2
  104.0268 490291.8 25
  107.0135 148050.3 7
  108.0215 53308.6 2
  112.0318 106735.8 5
  115.055 161177.6 8
  116.0268 995678.1 51
  117.0346 987298.1 50
  119.05 60502.3 3
  120.0213 177938.9 9
  123.0452 279308.8 14
  125.0394 28139.5 1
  128.0268 555103.8 28
  129.0348 242571.1 12
  130.042 110575.7 5
  132.0217 4589316.5 235
  133.0296 489757.4 25
  134.0374 1369589.9 70
  135.045 41181.8 2
  140.0266 277887.8 14
  141.0346 312110.9 16
  143.05 41491.8 2
  145.0291 30099.8 1
  154.0422 103385.1 5
  155.0495 55224.5 2
  156.0211 57763.7 2
  167.0503 223551.9 11
  169.0287 33921.4 1
  195.0445 52627.8 2
//