MassBank Record: FIO00069



 (-)-Epicatechin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00069
RECORD_TITLE: (-)-Epicatechin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
DATE: 2016.01.19 (Created 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_30eV_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
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 30 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 139.038800 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0079-0900000000-2a35aed89edc2a567c7e PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 119.049000 1339.000000 41 123.043900 16955.000000 520 124.047400 1097.000000 34 127.039000 428.000000 13 137.023400 430.000000 13 139.038800 32591.000000 999 140.042200 2121.000000 65 143.049100 1092.000000 33 147.044000 8720.000000 267 148.047400 688.000000 21 151.038700 761.000000 23 153.054600 456.000000 14 159.043900 370.000000 11 161.059700 6183.000000 190 162.063000 502.000000 15 163.038900 956.000000 29 165.054500 2980.000000 91 177.054500 915.000000 28 179.069900 3525.000000 108 180.073600 353.000000 11 181.049200 349.000000 11 189.054400 1716.000000 53 207.064900 5016.000000 154 208.068700 584.000000 18 //