MassBank Record: RP017603



 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: RP017603
RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.24
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 POSITIVE 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 271.0596 MS$FOCUSED_ION: PRECURSOR_M/Z 271.0601 MS$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$SPLASH: splash10-0006-6950000000-9bd4c91ca697b470ab55 PK$NUM_PEAK: 182 PK$PEAK: m/z int. rel.int. 46.0414 78 1 50.0474 82 1 50.0727 78 1 56.9972 130 1 63.0105 122 1 63.9787 98 1 69.0328 2626 35 78.0459 132 1 81.0328 2112 28 84 78 1 85.0277 170 2 89.038 2926 40 90.0432 236 3 91.0537 73068 999 92.9965 100 1 94.0015 80 1 94.0632 96 1 95.0124 1538 21 95.0499 364 4 96.0199 94 1 97.0155 80 1 97.0281 1228 16 99.0111 90 1 102.0529 98 1 103.0536 1162 15 104.0572 148 2 105.0334 940 12 105.0431 96 1 106.0403 128 1 107.0487 3656 49 108.0207 266 3 108.0523 304 4 109.0282 1116 15 109.0657 118 1 110.033 128 1 111.0077 912 12 111.0438 194 2 111.0547 86 1 113.0143 94 1 115.0545 2088 28 116.057 212 2 117.0051 78 1 117.0327 150 2 117.07 824 11 118.0406 256 3 119.0489 4910 67 120.052 376 5 120.0694 142 1 121.0284 2884 39 122.0315 134 1 122.0438 90 1 123.0071 130 1 125.0235 146 1 127.0036 100 1 127.0387 94 1 127.0536 112 1 128.063 322 4 129.0332 104 1 129.0409 100 1 129.069 504 6 130.0159 128 1 130.0745 74 1 131.0485 1350 18 131.0852 434 5 133.0282 346 4 133.0613 100 1 135.0444 542 7 135.0688 104 1 137.0239 420 5 137.0466 134 1 137.9833 80 1 139.0349 82 1 139.055 78 1 140.0562 120 1 141.0697 2890 39 142.0734 310 4 144.0562 378 5 144.0805 112 1 145.0276 1404 19 145.0446 142 1 145.0641 998 13 146.0313 244 3 147.044 762 10 147.0807 462 6 149.0224 4042 55 150.0413 120 1 151.0428 96 1 151.053 356 4 152.0423 84 1 152.0609 700 9 153.0174 25908 354 153.9925 76 1 154.0209 1258 17 154.9966 74 1 155.0226 194 2 155.0483 764 10 156.0535 176 2 156.0693 78 1 156.989 100 1 157.0649 598 8 159.0438 1998 27 159.0804 944 12 160.9814 114 1 162.0789 98 1 163.0398 462 6 165.0175 1854 25 166.0223 114 1 167.0432 92 1 167.087 80 1 168.0565 582 7 169.0641 9914 135 170.0316 104 1 170.0445 86 1 170.0679 940 12 171.0299 130 1 171.0442 250 3 171.0776 136 1 172.0021 78 1 172.0529 196 2 173.0591 1132 15 174.0661 176 2 175.0752 666 9 177.0541 110 1 178.0265 324 4 178.9864 154 2 179.0478 112 1 181.0642 398 5 182.0697 92 1 183.0298 248 3 183.0429 1262 17 184.039 114 1 184.0489 250 3 185.0335 82 1 185.0601 692 9 186.0644 116 1 187.0384 1138 15 187.0741 2018 27 188.0416 114 1 191.0344 624 8 194.0331 86 1 196.0101 74 1 196.0492 88 1 197.059 12850 175 198.065 1362 18 199.0379 80 1 200.0461 1776 24 201.0288 100 1 201.0527 1132 15 202.0593 138 1 203.0325 172 2 204.0383 116 1 207.0446 110 1 209.0579 214 2 211.0376 566 7 211.0731 102 1 213.0542 1318 18 214.0608 272 3 215.0697 20482 280 216.0419 216 2 217.0519 92 1 218.0678 108 1 219.0658 218 2 221.082 86 1 225.0541 1908 26 226.0014 86 1 226.0615 810 11 227.072 348 4 228.0405 442 6 229.0477 752 10 235.039 90 1 239.0704 74 1 241.048 340 4 242.0571 992 13 243.0642 10832 148 247.0613 104 1 252.0429 128 1 253.0491 9098 124 254.0525 1084 14 269.042 220 3 270.0499 100 1 271.0592 14638 200 273.064 124 1 //