MassBank Record: FIO00068



 (-)-Epicatechin; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00068
RECORD_TITLE: (-)-Epicatechin; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
DATE: 2016.01.19 (2013.03.13)
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] CB030_(-)-Epicatechin_pos_20eV_CB000016.txt

CH$NAME: (-)-Epicatechin CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C15H14O6 CH$EXACT_MASS: 290.07904 CH$SMILES: Oc(c3)c(O)cc(c3)[C@@H](O1)[C@H](O)Cc(c(O)2)c(cc(O)c2)1 CH$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 CH$LINK: CAS 490-46-0 CH$LINK: CHEBI 90 CH$LINK: KEGG C09727 CH$LINK: KNAPSACK C00000956 CH$LINK: NIKKAJI J21.603H CH$LINK: PUBCHEM 11915 CH$LINK: INCHIKEY PFTAWBLQPZVEMU-UKRRQHHQSA-N
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100% B in 10min AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min AC$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and methanol (B)
MS$FOCUSED_ION: BASE_PEAK 139.039100 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-0910000000-68e5c6fe35a743048fd9 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 123.044200 17230.000000 390 124.047400 1016.000000 23 127.039100 472.000000 11 139.039100 44108.000000 999 140.042500 2841.000000 64 147.044200 6578.000000 149 148.047700 533.000000 12 151.039100 1094.000000 25 161.059800 1476.000000 33 163.039000 1576.000000 36 165.054700 9283.000000 210 166.058000 881.000000 20 169.049600 1425.000000 32 179.070200 1973.000000 45 181.049400 1203.000000 27 189.054800 819.000000 19 205.085900 524.000000 12 207.065100 12069.000000 273 208.068400 1388.000000 31 249.075600 1204.000000 27 273.075600 980.000000 22 291.086000 2628.000000 60 //