MassBank Record: EQ326558



 Genistein; LC-ESI-QFT; MS2; CE: 150; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ326558
RECORD_TITLE: Genistein; LC-ESI-QFT; MS2; CE: 150; 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 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 //

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