ACCESSION: MSBNK-Fiocruz-FIO00032
RECORD_TITLE: Chrysin; LC-ESI-QTOF; MS2; [M-H]-; CE: 50eV
DATE: 2016.01.19 (Created 2013.04.05)
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_neg_50eV_000007.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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 143.050000
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014m-0900000000-200355de722ac7f96ef7
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  89.003900 107.000000 55
  101.039900 519.000000 268
  107.013600 388.000000 200
  115.055300 393.000000 203
  117.034700 111.000000 57
  119.050200 1650.000000 851
  120.053300 183.000000 94
  139.055600 147.000000 76
  143.050000 1937.000000 999
  144.054000 173.000000 89
  145.029300 1428.000000 736
  146.032400 187.000000 96
  151.002700 102.000000 53
  155.049600 161.000000 83
  165.071000 119.000000 61
  167.050300 245.000000 126
  169.064900 107.000000 55
  181.066800 102.000000 53
  253.051200 183.000000 94
//