ACCESSION: MSBNK-Eawag-EQ326557
RECORD_TITLE: Genistein; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-00lr-9800000000-cba29ca84271d6f980a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0084 C5H- 1 61.0084 0.6
  62.0162 C5H2- 1 62.0162 0.18
  63.0241 C5H3- 1 63.024 0.58
  63.9955 C4O- 1 63.9955 0.58
  65.0033 C4HO- 1 65.0033 0.64
  67.0189 C4H3O- 1 67.0189 -0.12
  68.9983 C3HO2- 1 68.9982 1.26
  75.0241 C6H3- 1 75.024 1.02
  77.0033 C5HO- 1 77.0033 0.15
  77.0397 C6H5- 1 77.0397 0.99
  79.0191 C5H3O- 1 79.0189 2.17
  83.0139 C4H3O2- 1 83.0139 0.93
  89.0033 C6HO- 1 89.0033 0.13
  89.0397 C7H5- 1 89.0397 0.18
  91.0189 C6H3O- 1 91.0189 -0.09
  92.0268 C6H4O- 1 92.0268 0.4
  92.9981 C5HO2- 1 92.9982 -0.68
  93.0345 C6H5O- 1 93.0346 -1.16
  95.0503 C6H7O- 1 95.0502 0.23
  101.0397 C8H5- 1 101.0397 0.56
  102.0476 C8H6- 1 102.0475 0.6
  103.019 C7H3O- 1 103.0189 0.11
  103.0554 C8H7- 1 103.0553 0.45
  104.0268 C7H4O- 1 104.0268 0.35
  105.0347 C7H5O- 1 105.0346 0.87
  106.0425 C7H6O- 1 106.0424 0.91
  107.0139 C6H3O2- 1 107.0139 0.35
  107.0504 C7H7O- 1 107.0502 1.42
  108.0218 C6H4O2- 1 108.0217 0.76
  115.0552 C9H7- 1 115.0553 -0.73
  116.0268 C8H4O- 1 116.0268 0.75
  117.0347 C8H5O- 1 117.0346 0.61
  119.0503 C8H7O- 1 119.0502 0.94
  120.0218 C7H4O2- 1 120.0217 0.68
  121.0296 C7H5O2- 1 121.0295 0.8
  122.0004 C6H2O3- 1 122.0009 -4.2
  123.0453 C7H7O2- 1 123.0452 0.87
  125.0401 C10H5- 1 125.0397 3.65
  127.0555 C10H7- 1 127.0553 1.47
  128.0268 C9H4O- 1 128.0268 0.68
  129.0346 C9H5O- 1 129.0346 0.48
  130.0424 C9H6O- 1 130.0424 -0.03
  131.0504 C9H7O- 1 131.0502 1.31
  132.0217 C8H4O2- 1 132.0217 0.47
  133.0296 C8H5O2- 1 133.0295 0.35
  134.0374 C8H6O2- 1 134.0373 0.39
  135.0452 C8H7O2- 1 135.0452 0.2
  139.0555 C11H7- 1 139.0553 1.27
  140.0266 C10H4O- 1 140.0268 -1.17
  141.0347 C10H5O- 1 141.0346 0.58
  142.0426 C10H6O- 1 142.0424 1.38
  143.0501 C10H7O- 1 143.0502 -0.83
  145.0294 C9H5O2- 1 145.0295 -0.37
  153.0348 C11H5O- 1 153.0346 1.51
  154.0425 C11H6O- 1 154.0424 0.56
  155.0506 C11H7O- 1 155.0502 2.53
  156.0217 C10H4O2- 1 156.0217 0.21
  157.0296 C10H5O2- 1 157.0295 0.3
  158.0373 C10H6O2- 1 158.0373 0.08
  159.0451 C10H7O2- 1 159.0452 -0.27
  167.0503 C12H7O- 1 167.0502 0.13
  169.0296 C11H5O2- 1 169.0295 0.28
  171.0446 C11H7O2- 1 171.0452 -2.94
  180.0584 C13H8O- 1 180.0581 1.76
  182.0373 C12H6O2- 1 182.0373 -0.43
  183.0454 C12H7O2- 1 183.0452 1.13
  195.0453 C13H7O2- 1 195.0452 0.55
  210.0327 C13H6O3- 1 210.0322 1.99
  211.0403 C13H7O3- 1 211.0401 1.01
  223.0403 C14H7O3- 1 223.0401 1
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  61.0084 438186.2 17
  62.0162 189135.9 7
  63.0241 14322220 559
  63.9955 2026234.9 79
  65.0033 25587736 999
  67.0189 270577.5 10
  68.9983 217889.1 8
  75.0241 50490.4 1
  77.0033 72772.4 2
  77.0397 823658.6 32
  79.0191 37550.4 1
  83.0139 740422.6 28
  89.0033 829201.9 32
  89.0397 1213140.5 47
  91.0189 2544898.5 99
  92.0268 237945.1 9
  92.9981 32222.8 1
  93.0345 367448.9 14
  95.0503 1788972.6 69
  101.0397 183065 7
  102.0476 134546.4 5
  103.019 74964.5 2
  103.0554 35035.1 1
  104.0268 953840.9 37
  105.0347 208892 8
  106.0425 154786.2 6
  107.0139 998619.1 38
  107.0504 282814 11
  108.0218 138776 5
  115.0552 249475.1 9
  116.0268 715024.2 27
  117.0347 2773150.2 108
  119.0503 172406.8 6
  120.0218 317028 12
  121.0296 75322.4 2
  122.0004 33913.7 1
  123.0453 976477 38
  125.0401 34025.7 1
  127.0555 31918.2 1
  128.0268 708684.2 27
  129.0346 663441.6 25
  130.0424 1141458.2 44
  131.0504 132763.1 5
  132.0217 18012162 703
  133.0296 3662545.5 142
  134.0374 7330811 286
  135.0452 986652.7 38
  139.0555 128637.8 5
  140.0266 237436.7 9
  141.0347 1105223.2 43
  142.0426 47383.8 1
  143.0501 273097.1 10
  145.0294 122271.6 4
  153.0348 66487 2
  154.0425 568726 22
  155.0506 205253.1 8
  156.0217 434783.1 16
  157.0296 414363.9 16
  158.0373 412691.9 16
  159.0451 178610.8 6
  167.0503 1063773.2 41
  169.0296 75920.4 2
  171.0446 33270 1
  180.0584 130595.6 5
  182.0373 275084.8 10
  183.0454 218449.4 8
  195.0453 626345.6 24
  210.0327 74486.5 2
  211.0403 247625.2 9
  223.0403 158750.3 6
//