ACCESSION: MSBNK-Fiocruz-FIO00746
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_neg_40eV_1-6_01_1423.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 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$SPLASH: splash10-00dj-0091000000-9c767837c4e67506252a
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  161.024100 1034.000000 104
  171.103100 371.000000 37
  185.025200 379.000000 38
  203.035200 849.000000 85
  215.035500 424.000000 43
  227.034700 2042.000000 205
  228.038600 433.000000 43
  243.029700 949.000000 95
  271.025100 9954.000000 999
  272.028100 1455.000000 146
  299.020100 9408.000000 944
  300.023300 1568.000000 157
  313.035500 690.000000 69
  314.042300 888.000000 89
//