ACCESSION: MSBNK-RIKEN_NPDepo-NGA02848
RECORD_TITLE: epicatechin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-000i-0900000000-da4c7b6cb89fd0371e0f
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  118.5 1.61 1
  118.6 2.88 2
  118.7 4.15 4
  118.8 5.55 5
  118.9 7.27 7
  119.0 8.71 8
  119.1 8.69 8
  119.2 6.75 6
  119.3 3.85 3
  119.4 1.41 1
  122.2 1.15 1
  122.3 1.76 1
  122.4 4.32 4
  122.5 9.58 9
  122.6 17.31 17
  122.7 27.68 27
  122.8 40.8 40
  122.9 54.03 53
  123.0 62.45 62
  123.1 63.26 63
  123.2 57.72 57
  123.3 47.65 47
  123.4 33.49 33
  123.5 17.34 17
  123.6 4.29 4
  123.7 0.0 0
  138.2 0.69 0
  138.3 2.24 2
  138.4 6.37 6
  138.5 15.19 15
  138.6 28.22 28
  138.7 43.53 43
  138.8 59.67 59
  138.9 76.17 76
  139.0 91.17 91
  139.1 100.0 99
  139.2 96.85 96
  139.3 78.69 78
  139.4 49.46 49
  139.5 20.1 20
  139.6 1.86 1
  146.3 1.22 1
  146.4 2.57 2
  146.5 5.1 5
  146.6 8.81 8
  146.7 13.55 13
  146.8 19.03 19
  146.9 24.56 24
  147.0 29.21 29
  147.1 31.96 31
  147.2 31.41 31
  147.3 26.14 26
  147.4 16.67 16
  147.5 6.64 6
  147.6 0.36 0
  160.4 1.23 1
  160.5 2.42 2
  160.6 4.08 4
  160.7 6.58 6
  160.8 10.06 10
  160.9 13.81 13
  161.0 16.63 16
  161.1 17.77 17
  161.2 16.97 16
  161.3 14.0 13
  161.4 9.13 9
  161.5 3.9 3
  161.6 0.5 0
  164.5 1.22 1
  164.6 2.33 2
  164.7 3.59 3
  164.8 4.36 4
  164.9 4.59 4
  165.0 4.72 4
  165.1 4.75 4
  165.2 4.11 4
  165.3 2.63 2
  178.6 0.87 0
  178.7 2.08 2
  178.8 3.41 3
  178.9 4.3 4
  179.0 4.63 4
  179.1 4.69 4
  179.2 4.64 4
  179.3 4.21 4
  179.4 3.13 3
  206.7 1.42 1
  206.8 2.83 2
  206.9 4.11 4
  207.0 4.59 4
  207.1 4.44 4
  207.2 4.07 4
  207.3 3.36 3
  207.4 2.11 2
//