ACCESSION: MSBNK-RIKEN_NPDepo-NGA02846
RECORD_TITLE: epicatechin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-000i-0900000000-6a52a370c73166a32436
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  122.2 0.29 0
  122.3 1.45 1
  122.4 4.43 4
  122.5 9.13 9
  122.6 15.04 15
  122.7 21.76 21
  122.8 28.87 28
  122.9 35.46 35
  123.0 40.24 40
  123.1 42.13 42
  123.2 40.31 40
  123.3 34.13 34
  123.4 23.91 23
  123.5 12.23 12
  123.6 3.05 3
  138.2 0.87 0
  138.3 3.24 3
  138.4 7.66 7
  138.5 15.11 15
  138.6 27.25 27
  138.7 45.01 44
  138.8 66.56 66
  138.9 86.78 86
  139.0 99.2 99
  139.1 100.0 99
  139.2 89.87 89
  139.3 71.55 71
  139.4 47.71 47
  139.5 23.0 22
  139.6 4.61 4
  146.4 1.43 1
  146.5 2.86 2
  146.6 5.06 5
  146.7 7.71 7
  146.8 10.19 10
  146.9 12.01 11
  147.0 13.16 13
  147.1 13.65 13
  147.2 12.9 12
  147.3 10.19 10
  147.4 5.99 5
  147.5 2.09 2
  164.3 0.65 0
  164.4 2.41 2
  164.5 4.83 4
  164.6 7.64 7
  164.7 11.3 11
  164.8 16.34 16
  164.9 21.92 21
  165.0 25.85 25
  165.1 26.76 26
  165.2 25.39 25
  165.3 22.73 22
  165.4 18.19 18
  165.5 11.26 11
  165.6 4.03 4
  206.6 1.73 1
  206.7 3.07 3
  206.8 4.89 4
  206.9 6.51 6
  207.0 7.25 7
  207.1 6.94 6
  207.2 5.91 5
  207.3 4.43 4
  207.4 2.65 2
  290.7 3.23 3
  290.8 4.47 4
  290.9 6.94 6
  291.0 10.01 9
  291.1 12.39 12
  291.2 12.85 12
  291.3 10.82 10
  291.4 6.95 6
  291.5 3.01 3
//