ACCESSION: MSBNK-RIKEN-PR306391
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$SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
CH$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/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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 3.429833
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 289.07176174783

PK$SPLASH: splash10-000i-0290000000-29c9d8b559f06c4455e4
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  97.02502 7.0 7
  109.02348 6.0 6
  109.03192 29.0 29
  121.03078 7.0 7
  123.04257 35.0 35
  125.02197 41.0 41
  126.0256 8.0 8
  135.04039 6.0 6
  137.02367 15.0 15
  138.02254 6.0 6
  139.03812 9.0 9
  149.02132 18.0 18
  150.0303 7.0 7
  151.03906 25.0 25
  159.04327 6.0 6
  161.02026 7.0 7
  161.05997 7.0 7
  161.06598 10.0 10
  162.03081 7.0 7
  162.06119 5.0 5
  165.01573 27.0 27
  165.02376 6.0 6
  167.03447 16.0 16
  175.03317 7.0 7
  175.07091 5.0 5
  179.03142 82.0 82
  187.04379 19.0 19
  188.04503 25.0 25
  199.07285 6.0 6
  202.06116 5.0 5
  202.07007 7.0 7
  203.06908 97.0 97
  205.04924 103.0 103
  205.07735 6.0 6
  206.05019 20.0 20
  206.05907 5.0 5
  221.0842 11.0 11
  227.06688 12.0 12
  227.0759 15.0 15
  228.0813 8.0 8
  231.01883 9.0 9
  245.08151 363.0 363
  246.08592 56.0 56
  247.0594 6.0 6
  271.05817 22.0 22
  289.06918 1000.0 999
//