ACCESSION: MSBNK-BGC_Munich-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
CH$LINK: COMPTOX DTXSID5022308

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
//