ACCESSION: MSBNK-Fiocruz-FIO00074
RECORD_TITLE: (-)-Epicatechin; LC-ESI-QTOF; MS2; [M-H]-; CE: 30eV
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_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 CID:72276
CH$LINK: INCHIKEY PFTAWBLQPZVEMU-UKRRQHHQSA-N
CH$LINK: COMPTOX DTXSID4045133

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_MODE 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$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

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
//