ACCESSION: MSBNK-Fiocruz-FIO00742
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_pos_50eV_1-6_01_1397.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 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$SPLASH: splash10-014i-0195000000-71c11efe1c5e3ad56103
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  135.043800 466.000000 11
  136.015600 623.000000 14
  152.010000 462.000000 11
  153.018200 8013.000000 185
  154.022100 645.000000 15
  163.039500 811.000000 19
  168.005200 555.000000 13
  203.033200 2533.000000 59
  213.053900 1568.000000 36
  214.060600 835.000000 19
  216.040800 659.000000 15
  217.048700 623.000000 14
  229.048800 3159.000000 73
  230.053600 449.000000 10
  241.048500 2433.000000 56
  242.056500 10075.000000 233
  243.060000 1374.000000 32
  245.043600 2409.000000 56
  246.046600 458.000000 11
  253.048600 1267.000000 29
  255.028200 600.000000 14
  257.043500 2164.000000 50
  258.051400 18515.000000 428
  259.055600 3063.000000 71
  269.043700 2898.000000 67
  270.051300 8233.000000 191
  271.056000 1620.000000 37
  273.038800 10588.000000 245
  274.042200 1507.000000 35
  285.038900 5873.000000 136
  286.045600 4864.000000 113
  287.054100 10791.000000 250
  288.057100 1510.000000 35
  299.054000 1646.000000 38
  313.033600 9771.000000 226
  314.036900 1463.000000 34
  315.049300 43171.000000 999
  316.052900 7211.000000 167
  317.054800 967.000000 22
  331.044500 1058.000000 24
//