ACCESSION: MSBNK-BGC_Munich-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
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 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
//