ACCESSION: MSBNK-RIKEN_NPDepo-NGA02845
RECORD_TITLE: epicatechin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-000f-0940000000-1dcffd07bd006157a62a
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  122.3 1.07 1
  122.4 3.17 3
  122.5 6.47 6
  122.6 11.32 11
  122.7 18.85 18
  122.8 29.28 29
  122.9 39.85 39
  123.0 46.31 46
  123.1 46.96 46
  123.2 43.34 43
  123.3 36.79 36
  123.4 26.93 26
  123.5 14.69 14
  123.6 4.14 4
  138.1 0.71 0
  138.2 1.92 1
  138.3 4.3 4
  138.4 8.39 8
  138.5 14.94 14
  138.6 25.76 25
  138.7 42.5 42
  138.8 63.35 63
  138.9 81.72 81
  139.0 90.55 90
  139.1 88.5 88
  139.2 79.69 79
  139.3 66.93 66
  139.4 49.16 49
  139.5 27.25 27
  139.6 7.87 7
  139.7 0.0 0
  146.7 2.83 2
  146.8 4.01 4
  146.9 5.83 5
  147.0 7.85 7
  147.1 9.03 9
  147.2 8.51 8
  147.3 6.28 6
  147.4 3.32 3
  150.7 3.11 3
  150.8 4.35 4
  150.9 5.41 5
  151.0 6.17 6
  151.1 6.63 6
  151.2 6.59 6
  151.3 5.64 5
  151.4 3.72 3
  151.5 1.55 1
  164.3 1.3 1
  164.4 2.56 2
  164.5 4.89 4
  164.6 9.3 9
  164.7 16.0 15
  164.8 23.64 23
  164.9 30.09 30
  165.0 33.96 33
  165.1 35.46 35
  165.2 35.26 35
  165.3 32.27 32
  165.4 24.63 24
  165.5 13.44 13
  165.6 3.49 3
  272.7 1.54 1
  272.8 3.12 3
  272.9 5.16 5
  273.0 6.65 6
  273.1 6.63 6
  273.2 5.06 5
  273.3 2.94 2
  290.2 0.89 0
  290.3 2.23 2
  290.4 6.48 6
  290.5 13.34 13
  290.6 21.36 21
  290.7 31.22 31
  290.8 45.71 45
  290.9 65.12 65
  291.0 84.65 84
  291.1 97.79 97
  291.2 100.0 99
  291.3 88.55 88
  291.4 63.76 63
  291.5 32.79 32
  291.6 7.74 7
  291.7 0.0 0
//