ACCESSION: MSBNK-RIKEN-PR302629
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$SPLASH: splash10-0006-0790000000-ca8e58d9d451970fafc5
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  101.70902 11.0 11
  123.03197 33.0 33
  123.04392 193.0 193
  124.04375 35.0 35
  126.06203 10.0 10
  127.03587 14.0 14
  139.02065 17.0 17
  139.02551 42.0 42
  139.03819 233.0 233
  139.93628 19.0 19
  140.03331 18.0 18
  140.03827 51.0 51
  147.04187 42.0 42
  151.04132 29.0 29
  164.97758 10.0 10
  165.04807 111.0 111
  165.05699 76.0 76
  166.0562 22.0 22
  166.9677 10.0 10
  167.06831 10.0 10
  172.63086 10.0 10
  176.48877 13.0 13
  207.07233 33.0 33
  208.07054 12.0 12
  231.07628 17.0 17
  248.93121 14.0 14
  249.07503 10.0 10
  250.07097 14.0 14
  250.08627 16.0 16
  273.06439 15.0 15
  273.08261 50.0 50
  274.07706 11.0 11
  289.06708 14.0 14
  290.0741 33.0 33
  290.75305 11.0 11
  291.08661 1000.0 999
//