ACCESSION: MSBNK-Fiocruz-FIO00073
RECORD_TITLE: (-)-Epicatechin; LC-ESI-QTOF; MS2; [M-H]-; CE: 20eV
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_20eV_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 20 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$FOCUSED_ION: BASE_PEAK 289.071900
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000j-0290000000-5e7b957db3c3dc34b50c
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  109.029700 260.000000 55
  123.044900 238.000000 51
  125.024200 664.000000 141
  137.024400 291.000000 62
  139.040100 122.000000 26
  149.024500 253.000000 54
  151.040100 330.000000 70
  161.060500 176.000000 37
  162.032300 113.000000 24
  165.019700 323.000000 69
  167.034700 138.000000 29
  179.035100 521.000000 111
  187.040200 212.000000 45
  188.047400 161.000000 34
  202.063300 193.000000 41
  203.071400 701.000000 149
  204.075000 148.000000 31
  205.050500 875.000000 186
  206.054200 125.000000 27
  221.081700 434.000000 92
  227.071000 212.000000 45
  245.082100 2743.000000 583
  246.085300 449.000000 95
  247.061400 207.000000 44
  271.061800 108.000000 23
  289.071900 4698.000000 999
  290.075400 912.000000 194
  291.077200 157.000000 33
//