MassBank Record: EQ326557



 Genistein; LC-ESI-QFT; MS2; CE: 120; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ326557
RECORD_TITLE: Genistein; LC-ESI-QFT; MS2; CE: 120; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, 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 //

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