MassBank Record: PR040019



 Genistein; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR040019
RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2016.01.19 (2007.11.09, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: 4',5,7-trihydroxyisoflavone CH$NAME: Genistein CH$NAME: Gens CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C15H10O5 CH$EXACT_MASS: 270.05282 CH$SMILES: Oc(c3)ccc(c3)C(=C1)C(=O)c(c(O)2)c(cc(O)c2)O1 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$LINK: KAPPAVIEW KPC01275 CH$LINK: KEGG C06563 CH$LINK: KNAPSACK C00002526 CH$LINK: PUBCHEM CID:5280961 CH$LINK: INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5022308
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: DATAFORMAT Continuum AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000) AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 269.04 MS$FOCUSED_ION: ION_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE MassLynx 4.1
PK$SPLASH: splash10-001i-0910000000-e781065a7305ca109957 PK$NUM_PEAK: 69 PK$PEAK: m/z int. rel.int. 63.0702 377 123 65.0276 253 82 77.0768 75 24 83.0211 114 37 89.0595 194 63 91.0549 540 176 91.9634 94 30 105.0659 262 85 105.9782 69 22 107.0497 711 232 107.8089 83 27 114.9693 62 20 117.0889 224 73 119.0844 71 23 123.0513 119 38 128.9860 77 25 130.0214 139 45 131.0755 256 83 132.0664 891 290 133.0557 3061 999 133.9624 696 227 135.0580 1268 413 135.9138 205 66 136.8202 86 28 141.0467 131 42 143.0737 154 50 145.0572 81 26 151.0260 214 69 152.0056 80 26 154.0720 127 41 155.0772 372 121 156.0519 230 75 157.0531 501 163 158.0000 244 79 159.0722 1056 344 159.8858 142 46 161.0839 95 31 167.0948 156 50 168.0993 119 38 169.1026 248 80 170.0317 76 24 171.0786 188 61 171.9733 69 22 173.0701 136 44 178.9771 70 22 180.0948 594 193 181.0542 411 134 182.0383 294 95 183.0535 487 158 183.9426 105 34 184.9512 88 28 195.0648 218 71 196.0605 307 100 197.0564 169 55 198.0570 114 37 199.0384 149 48 201.0718 252 82 211.0919 86 28 213.0498 160 52 223.0404 286 93 224.0430 423 138 225.0337 183 59 225.9780 69 22 227.0727 89 29 239.0484 155 50 240.0233 123 40 241.0411 94 30 269.0671 796 259 269.9571 116 37 //

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