MassBank Record: RP017613



 Genistein; LC-ESI-QTOF; MS2; CE: 40; R=; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP017613
RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2; CE: 40; R=; [M-H]-
DATE: 2017.11.29
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 176

CH$NAME: Genistein CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C15H10O5 CH$EXACT_MASS: 270.0528 CH$SMILES: Oc1ccc(cc1)C\3=C\Oc2cc(O)cc(O)c2C/3=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 152-95-4 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
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 3.962 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 269.0455 MS$FOCUSED_ION: PRECURSOR_M/Z 269.0455 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-03xr-9210000000-313e26823869d3f4affb PK$NUM_PEAK: 77 PK$PEAK: m/z int. rel.int. 63.024 40980 999 63.9956 130 3 65.0033 29084 709 67.0187 322 7 68.9981 468 11 75.0239 142 3 77.0402 418 10 81.0348 58 1 83.0138 1262 30 89.0036 706 17 89.0397 390 9 91.0189 5000 121 93.0353 164 3 95.0134 68 1 95.0505 74 1 104.0269 90 2 105.0345 236 5 107.0143 3252 79 108.0184 72 1 109.0301 82 1 119.0509 116 2 123.0097 44 1 123.046 306 7 130.0432 70 1 131.0494 76 1 132.022 404 9 133.0299 2400 58 135.01 114 2 135.0454 566 13 136.0531 58 1 143.0513 74 1 148.0173 80 1 151.0045 196 4 154.0421 48 1 155.0508 474 11 156.0579 146 3 157.03 624 15 157.0664 88 2 158.0365 158 3 159.0453 1724 42 160.0505 96 2 161.0242 94 2 167.0509 246 5 168.0585 50 1 169.0668 420 10 171.0462 256 6 173.0611 154 3 176.0145 118 2 179.0509 42 1 180.0591 1494 36 181.0671 726 17 182.0376 518 12 183.0461 1256 30 184.0521 134 3 185.0607 50 1 195.0454 378 9 196.0535 640 15 197.0614 430 10 198.0315 96 2 199.0411 462 11 200.051 66 1 201.0567 922 22 208.0533 76 1 211.0409 132 3 212.0479 146 3 213.0572 328 7 223.0413 802 19 224.0483 1628 39 225.0555 564 13 226.0274 68 1 227.0359 262 6 239.035 428 10 240.0434 498 12 241.0517 228 5 267.0302 50 1 268.0401 80 1 269.0458 10624 258 //