MassBank Record: FIO00074



 (-)-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: FIO00074
RECORD_TITLE: (-)-Epicatechin; LC-ESI-QTOF; MS2; [M-H]-; CE: 30eV
DATE: 2016.01.19 (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_30eV_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 CH$LINK: INCHIKEY PFTAWBLQPZVEMU-UKRRQHHQSA-N
AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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$FOCUSED_ION: BASE_PEAK 123.044900 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0kmi-0940000000-51dd99146ee26f2064bb PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 95.050500 134.000000 117 97.029600 149.000000 130 109.029400 616.000000 539 121.029100 302.000000 264 122.036500 141.000000 123 123.044900 1141.000000 999 125.024000 970.000000 849 137.024300 509.000000 446 138.031600 148.000000 130 139.039500 249.000000 218 149.024400 407.000000 356 150.031900 135.000000 118 151.039900 686.000000 601 159.045300 147.000000 129 161.061500 299.000000 262 162.031800 155.000000 136 163.039500 173.000000 151 164.010800 241.000000 211 165.019300 247.000000 216 167.035100 106.000000 93 175.039700 133.000000 116 179.034600 268.000000 235 187.039400 250.000000 219 188.047300 211.000000 185 202.063300 246.000000 215 203.071200 891.000000 780 205.050500 633.000000 554 221.081500 994.000000 870 222.086300 130.000000 114 227.070600 156.000000 137 245.081400 467.000000 409 289.071500 157.000000 137 //