ACCESSION: MSBNK-RIKEN-PR302671
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-/m0/s1
CH$LINK: INCHIKEY PFTAWBLQPZVEMU-ZFWWWQNUSA-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 3.443033
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$SPLASH: splash10-0079-0910000000-c0bc976f55cab99ed6d9
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  55.02031 31.0 31
  78.33086 21.0 21
  93.03365 19.0 19
  97.02731 25.0 25
  107.04872 21.0 21
  115.05836 40.0 40
  119.03147 29.0 29
  123.04272 669.0 668
  124.03471 49.0 49
  124.04387 25.0 25
  124.05164 31.0 31
  125.06181 19.0 19
  125.42493 19.0 19
  131.04558 24.0 24
  133.06433 60.0 60
  139.03761 1000.0 999
  140.03917 21.0 21
  140.0459 71.0 71
  141.06728 19.0 19
  143.05302 22.0 22
  146.06567 29.0 29
  147.04582 127.0 127
  148.05023 28.0 28
  151.02776 28.0 28
  151.0421 43.0 43
  161.05611 132.0 132
  161.06163 59.0 59
  162.06468 18.0 18
  163.03827 88.0 88
  164.0715 30.0 30
  164.13441 32.0 32
  165.05025 187.0 187
  166.0537 76.0 76
  169.89101 19.0 19
  179.07561 26.0 26
  182.05013 46.0 46
  188.0367 30.0 30
  189.0643 30.0 30
  191.04512 21.0 21
  207.04993 18.0 18
  213.76714 19.0 19
  249.08443 19.0 19
  249.9895 28.0 28
  255.0508 32.0 32
  291.08377 215.0 215
  291.10275 75.0 75
//