ACCESSION: MSBNK-Fiocruz-FIO00075
RECORD_TITLE: (-)-Epicatechin; LC-ESI-QTOF; MS2; [M-H]-; CE: 40eV
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_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 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 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_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$FOCUSED_ION: BASE_PEAK 123.044600
MS$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
//