ACCESSION: MSBNK-Fiocruz-FIO00030
RECORD_TITLE: Chrysin; LC-ESI-QTOF; MS2; [M-H]-; CE: 30eV
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_30eV_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 30 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$FOCUSED_ION: BASE_PEAK 253.050600
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0290000000-10a8a1236031b97efe7a
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  107.014100 972.000000 35
  119.050300 747.000000 27
  143.050100 2766.000000 99
  144.053300 314.000000 11
  145.029200 1362.000000 49
  151.003400 654.000000 23
  165.071000 558.000000 20
  167.049800 513.000000 18
  180.058200 368.000000 13
  181.065600 778.000000 28
  185.060900 1058.000000 38
  187.039500 307.000000 11
  197.060000 295.000000 11
  209.060600 2673.000000 95
  210.064200 377.000000 13
  211.040100 729.000000 26
  225.055600 365.000000 13
  253.050600 27964.000000 999
  254.053900 4553.000000 163
  255.056200 626.000000 22
//