MassBank Record: FIO00072



 (-)-Epicatechin; LC-ESI-QTOF; MS2; [M-H]-; CE: 10eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00072
RECORD_TITLE: (-)-Epicatechin; LC-ESI-QTOF; MS2; [M-H]-; CE: 10eV
DATE: 2016.01.19 (Created 2013.04.08)
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_neg_10eV_000009.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 NEGATIVE AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 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 289.072000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-0090000000-faedef1b08ce5b70459b PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 245.081700 599.000000 48 289.072000 12503.000000 999 290.075200 2419.000000 193 291.077400 338.000000 27 //