ACCESSION: MSBNK-Fiocruz-FIO00026
RECORD_TITLE: Chrysin; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_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 40 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$FOCUSED_ION: BASE_PEAK 255.065200
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0pb9-0970000000-b74ac74bad560b466acf
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  103.054400 9165.000000 120
  105.033700 4157.000000 54
  111.007900 1249.000000 16
  125.023500 1046.000000 14
  129.033700 8274.000000 108
  134.096600 1998.000000 26
  139.054400 1358.000000 18
  147.044300 7568.000000 99
  152.062200 4246.000000 55
  153.018500 67648.000000 884
  154.021700 4241.000000 55
  171.029200 1869.000000 24
  181.064700 3261.000000 43
  186.067500 919.000000 12
  187.074900 1401.000000 18
  209.059600 4127.000000 54
  213.054400 2165.000000 28
  237.054300 1448.000000 19
  255.065200 76431.000000 999
  256.068400 10579.000000 138
  257.070700 1202.000000 16
//