ACCESSION: MSBNK-Fiocruz-FIO00744
RECORD_TITLE: Tricin; LC-ESI-QTOF; MS2; [M-H]-; CE: 20eV
DATE: 2016.01.19 (Created 2014.10.02)
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] CBA24_Tricin_neg_20eV_1-6_01_1421.txt

CH$NAME: Tricin
CH$COMPOUND_CLASS: Natural Product; Flavonoids
CH$FORMULA: C₁₇H₁₄O₇
CH$EXACT_MASS: 330.07395
CH$SMILES: COc(c1)c(O)c(OC)cc1C(=C2)Oc(c3)c(c(O)cc(O)3)C(=O)2
CH$IUPAC: InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3
CH$LINK: CAS 520-32-1
CH$LINK: CHEBI 59979
CH$LINK: CHEMSPIDER 4445019
CH$LINK: KEGG C10193
CH$LINK: KNAPSACK C00013329
CH$LINK: NIKKAJI J132.014I
CH$LINK: PUBCHEM 12379
CH$LINK: INCHIKEY HRGUSFBJBOKSML-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20199965

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 20 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$CHROMATOGRAPHY: COLUMN_NAME Supelco Titan C18 1.9um
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 12min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: FIND_PEAK local
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.2

PK$SPLASH: splash10-01t9-0009000000-9713946811b978f55ea9
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  171.102500 527.000000 30
  299.020100 1855.000000 105
  314.043300 12141.000000 688
  315.047200 1917.000000 109
  327.217000 1928.000000 109
  328.221400 568.000000 32
  329.067000 17631.000000 999
  330.070100 3332.000000 189
  331.072300 440.000000 25
//