ACCESSION: MSBNK-Fiocruz-FIO00741
RECORD_TITLE: Tricin; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_pos_40eV_1-6_01_1396.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 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$CHROMATOGRAPHY: COLUMN_NAME Supelco Titan C18 1.9um
AC$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$SPLASH: splash10-014i-0079000000-85efd11966cdc35fad60
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  153.018300 1243.000000 17
  178.025900 1189.000000 16
  242.056600 5999.000000 83
  243.060200 773.000000 11
  258.051700 6884.000000 95
  259.055400 1092.000000 15
  269.043400 1022.000000 14
  270.051700 24057.000000 333
  271.054900 3654.000000 51
  273.038800 6773.000000 94
  274.041900 993.000000 14
  286.046800 13627.000000 189
  287.053700 10395.000000 144
  288.057400 1766.000000 24
  298.046600 816.000000 11
  299.054300 2214.000000 31
  301.033700 1974.000000 27
  313.033600 1728.000000 24
  315.049600 72194.000000 999
  316.053900 15646.000000 217
  317.056200 2084.000000 29
  331.081100 6949.000000 96
  332.083700 1043.000000 14
//