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MassBank Record: PR040020

Genistein; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR040020
RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
DATE: 2016.01.19 (Created 2007.11.09, modified 2011.05.06)
AUTHORS: Matsuda F, 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 POSITIVE
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$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 271.1
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0fr6-2920000000-a32f6ae97952bb96de05
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  65.0278 332 57
  67.0076 305 53
  68.9874 630 109
  69.0253 189 32
  89.0325 203 35
  91.0485 4643 807
  91.0977 544 94
  103.0506 218 37
  107.0454 551 95
  109.0250 204 35
  111.0044 198 34
  115.0515 830 144
  117.0674 236 41
  119.0468 1159 201
  121.0262 799 139
  127.0526 296 51
  128.0607 229 39
  129.0684 253 44
  131.0479 692 120
  131.0836 255 44
  135.0430 346 60
  137.0226 257 44
  141.0692 2221 386
  141.1295 215 37
  144.0570 297 51
  145.0276 664 115
  145.0644 415 72
  147.0438 345 60
  147.0796 178 30
  149.0231 1273 221
  150.0302 230 40
  151.0545 188 32
  152.0613 222 38
  153.0181 5741 999
  153.0804 660 114
  155.0486 392 68
  159.0440 623 108
  159.0803 273 47
  165.0182 471 81
  168.0576 227 39
  169.0652 1926 335
  173.0596 288 50
  175.0758 209 36
  183.0444 314 54
  187.0407 186 32
  187.0759 358 62
  197.0607 2081 362
  200.0485 435 75
  201.0545 290 50
  213.0557 336 58
  215.0711 1923 334
  225.0553 267 46
  242.0580 193 33
  243.0659 950 165
  253.0503 816 141
  271.0606 960 167
//

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