ACCESSION: MSBNK-IPB_Halle-PB001338
RECORD_TITLE: Epicatechin; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.05.22, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 521
COMMENT: CONFIDENCE confident structure

CH$NAME: Epicatechin
CH$NAME: (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol
CH$COMPOUND_CLASS: Natural Product; Flavanol
CH$FORMULA: C₁₅H₁₄O₆
CH$EXACT_MASS: 290.07904
CH$SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
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: INCHIKEY PFTAWBLQPZVEMU-UKRRQHHQSA-N
CH$LINK: KEGG C09727
CH$LINK: PUBCHEM CID:72276
CH$LINK: COMPTOX DTXSID4045133

AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0079-0900000000-e919c87b2826d70f24b0
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  95.052 120.487 11
  119.049 254.522 24
  123.043 5721.032 571
  139.039 10000.000 999
  140.042 179.913 16
  147.043 2208.863 219
  151.039 314.566 30
  161.062 528.514 51
  163.042 286.233 27
  165.057 1715.946 170
  169.052 242.535 23
  179.073 426.807 41
  181.055 165.637 15
  189.058 174.827 16
  207.068 1669.815 165
  249.079 173.375 16
//