MassBank Record: FIO00075



 (-)-Epicatechin; LC-ESI-QTOF; MS2; [M-H]-; CE: 40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00075
RECORD_TITLE: (-)-Epicatechin; LC-ESI-QTOF; MS2; [M-H]-; CE: 40eV
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_40eV_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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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$FOCUSED_ION: BASE_PEAK 123.044600 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00di-0900000000-c3c02f5612ce1d1b7b29 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 95.049900 133.000000 71 97.029300 264.000000 140 109.029500 929.000000 493 121.028400 310.000000 164 122.036900 417.000000 221 123.044600 1883.000000 999 124.047900 151.000000 80 125.024300 490.000000 260 135.044500 187.000000 99 137.024300 486.000000 258 138.031100 178.000000 94 139.039800 334.000000 177 145.029300 167.000000 89 149.024100 320.000000 170 150.031000 315.000000 167 151.039400 609.000000 323 159.045300 199.000000 106 160.052000 132.000000 70 161.060600 184.000000 98 162.032000 125.000000 66 163.040000 139.000000 74 164.010900 208.000000 110 165.018700 117.000000 62 175.076000 174.000000 92 177.055100 103.000000 55 187.039800 210.000000 111 188.046700 123.000000 65 201.054800 115.000000 61 203.070800 253.000000 134 205.051100 129.000000 68 221.081700 322.000000 171 //