ACCESSION: MSBNK-Fiocruz-FIO00027
RECORD_TITLE: Chrysin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB007_Chrysin_pos_50eV_CB000007.txt

CH$NAME: Chrysin
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C₁₅H₁₀O₄
CH$EXACT_MASS: 254.05791
CH$SMILES: Oc(c3)cc(O1)c(c(O)3)C(=O)C=C(c(c2)cccc2)1
CH$IUPAC: InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
CH$LINK: CAS 480-40-0
CH$LINK: KEGG C10028
CH$LINK: KNAPSACK C00003794
CH$LINK: NIKKAJI J1.544J
CH$LINK: PUBCHEM 12214
CH$LINK: INCHIKEY RTIXKCRFFJGDFG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1022396

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 153.018000
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0900000000-e0021aa944343b0991d3
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  91.053900 290.000000 17
  95.048900 323.000000 19
  97.028400 330.000000 19
  103.054000 4620.000000 273
  104.057100 362.000000 21
  105.033800 2294.000000 136
  106.064700 255.000000 15
  111.007700 488.000000 29
  115.054000 1645.000000 97
  116.058900 230.000000 14
  117.069500 568.000000 34
  118.064800 1018.000000 60
  119.072700 7466.000000 441
  120.076200 665.000000 39
  125.022900 446.000000 26
  127.053900 338.000000 20
  128.061400 344.000000 20
  129.033300 5773.000000 341
  130.036800 475.000000 28
  134.096100 6733.000000 398
  135.099600 642.000000 38
  139.054000 2207.000000 130
  140.057600 288.000000 17
  141.069600 451.000000 27
  147.043700 1190.000000 70
  151.053800 492.000000 29
  152.061800 5587.000000 330
  153.018000 16907.000000 999
  154.021300 1127.000000 67
  155.059800 469.000000 28
  163.053900 231.000000 14
  165.069500 523.000000 31
  167.048900 233.000000 14
  169.064500 378.000000 22
  171.028700 443.000000 26
  177.069500 406.000000 24
  178.077000 573.000000 34
  179.060300 312.000000 18
  180.080400 1873.000000 111
  181.064500 1131.000000 67
  182.095700 355.000000 21
  191.084900 510.000000 30
  193.088100 2112.000000 125
  194.095400 1589.000000 94
  195.094000 350.000000 21
  206.096300 285.000000 17
  207.103400 296.000000 17
  208.111600 2121.000000 125
  209.059400 446.000000 26
  213.054200 255.000000 15
  237.054200 277.000000 16
  255.064900 2782.000000 164
  256.068100 427.000000 25
//