ACCESSION: MSBNK-Fiocruz-FIO00747
RECORD_TITLE: Tricin; LC-ESI-QTOF; MS2; [M-H]-; CE: 50eV
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_50eV_1-6_01_1424.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 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$CHROMATOGRAPHY: COLUMN_NAME Supelco Titan C18 1.9um
AC$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$SPLASH: splash10-00di-0290000000-4dbe2b4492fb37b6d4fa
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  151.004100 766.000000 92
  161.024600 1546.000000 186
  185.024400 1015.000000 122
  199.040900 735.000000 88
  201.020300 514.000000 62
  203.036400 1212.000000 146
  215.035300 1489.000000 179
  227.035700 1656.000000 199
  243.029600 1719.000000 206
  271.025200 8321.000000 999
  272.028200 1161.000000 139
  299.019500 1133.000000 136
  313.034300 354.000000 43
//