ACCESSION: MSBNK-RIKEN-PR302693
RECORD_TITLE: (-)-Epicatechin; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: (-)-Epicatechin
CH$COMPOUND_CLASS: Catechins
CH$FORMULA: C₁₅H₁₄O₆
CH$EXACT_MASS: 290.271
CH$SMILES: O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1
CH$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

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.433967
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 291.0863146

PK$SPLASH: splash10-000i-0910000000-594d25f09296aae6ea3d
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  68.99197 21.0 21
  77.0418 28.0 28
  99.0428 20.0 20
  105.0378 25.0 25
  111.04939 40.0 40
  112.04723 24.0 24
  115.04118 27.0 27
  119.04675 49.0 49
  120.04819 27.0 27
  123.04376 496.0 496
  124.02526 42.0 42
  124.0459 37.0 37
  124.05338 38.0 38
  127.03778 28.0 28
  139.03999 1000.0 999
  140.00023 18.0 18
  140.04318 91.0 91
  141.04126 41.0 41
  143.04813 50.0 50
  147.04494 22.0 22
  151.03842 68.0 68
  151.07314 50.0 50
  159.03807 30.0 30
  163.03749 45.0 45
  165.05553 141.0 141
  179.07957 25.0 25
  180.07701 28.0 28
  181.04541 26.0 26
  189.04794 26.0 26
  207.04332 33.0 33
  207.06032 24.0 24
  207.07407 58.0 58
  244.06752 44.0 44
  249.07143 27.0 27
  273.06647 32.0 32
  273.08081 19.0 19
  291.08197 241.0 241
  291.09534 58.0 58
//