ACCESSION: MSBNK-RIKEN_NPDepo-NGA02847
RECORD_TITLE: epicatechin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C15H14O6
COMMENT: Bottle Name:(+)-Epicatechin / (-)-Epicatechin
COMMENT: PRIME Parent Name:(+)-Epicatechin / (-)-Epicatechin
COMMENT: PRIME in-house No.:?T0003 T0004, Pyrans (?T0003: (+)-Epicatechin, ?T0004: (-)-Epicatechin)

CH$NAME: EpCt-pl
CH$NAME: ent-Epicatechin
CH$NAME: Epicatechol
CH$NAME: (+)-3,3',4',5,7-Pentahydroxyflavan
CH$NAME: (2S,3S)-(+)-Epicatechin / EpCt-mi
CH$NAME: (-)-3,3',4',5,7-Pentahydroxyflavan
CH$NAME: (2R,3R)-(-)-Epicatechin
CH$NAME: epicatechin
CH$COMPOUND_CLASS: Flavonoids
CH$FORMULA: C₁₅H₁₄O₆
CH$EXACT_MASS: 290.2752
CH$SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
CH$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2
CH$LINK: CAS 35323-91-2 490-46-0
CH$LINK: CHEMSPIDER 65230
CH$LINK: INCHIKEY PFTAWBLQPZVEMU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4045133
CH$LINK: PUBCHEM CID:72276

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0900000000-c85d694474cc59728a00
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  122.2 0.34 0
  122.3 2.1 2
  122.4 5.2 5
  122.5 8.91 8
  122.6 12.93 12
  122.7 18.29 18
  122.8 26.34 26
  122.9 36.48 36
  123.0 45.72 45
  123.1 50.67 50
  123.2 49.41 49
  123.3 41.56 41
  123.4 28.45 28
  123.5 13.92 13
  123.6 3.05 3
  138.2 0.62 0
  138.3 2.5 2
  138.4 7.39 7
  138.5 16.18 16
  138.6 29.23 29
  138.7 46.62 46
  138.8 67.02 66
  138.9 86.11 86
  139.0 98.12 98
  139.1 100.0 99
  139.2 92.29 92
  139.3 75.95 75
  139.4 51.96 51
  139.5 25.4 25
  139.6 5.22 5
  139.7 0.0 0
  146.3 0.63 0
  146.4 2.15 2
  146.5 4.94 4
  146.6 8.7 8
  146.7 12.73 12
  146.8 16.51 16
  146.9 19.7 19
  147.0 21.98 21
  147.1 23.04 23
  147.2 22.21 22
  147.3 18.43 18
  147.4 11.71 11
  147.5 4.52 4
  147.6 0.19 0
  160.8 2.55 2
  160.9 3.86 3
  161.0 5.17 5
  161.1 6.09 6
  161.2 6.31 6
  161.3 5.66 5
  161.4 4.17 4
  161.5 2.3 2
  164.5 2.13 2
  164.6 3.37 3
  164.7 5.61 5
  164.8 8.95 8
  164.9 12.62 12
  165.0 15.51 15
  165.1 17.05 17
  165.2 16.88 16
  165.3 14.38 14
  165.4 9.51 9
  165.5 4.0 3
  206.6 2.36 2
  206.7 4.35 4
  206.8 7.38 7
  206.9 10.52 10
  207.0 12.84 12
  207.1 13.84 13
  207.2 13.3 13
  207.3 11.11 11
  207.4 7.66 7
  207.5 3.94 3
  207.6 1.11 1
//