MassBank Record: PR306413



 (-)-Epicatechin; LC-ESI-QTOF; MS2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR306413
RECORD_TITLE: (-)-Epicatechin; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: , Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$SMILES: OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C=C1 CH$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 CH$LINK: INCHIKEY PFTAWBLQPZVEMU-UHFFFAOYSA-N
AC$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-0290000000-8ec7499e1ad690ecae95 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 109.0273 38.0 38 123.04055 13.0 13 125.02283 66.0 66 126.02293 12.0 12 135.04405 6.0 6 137.02113 63.0 63 138.02426 6.0 6 142.13632 10.0 10 143.04448 7.0 7 149.01834 6.0 6 151.04045 27.0 27 159.04214 6.0 6 161.05994 36.0 36 162.03178 19.0 19 165.0098 7.0 7 165.01593 13.0 13 166.02672 9.0 9 175.03165 7.0 7 175.0721 8.0 8 179.03305 64.0 64 180.03557 6.0 6 187.04066 26.0 26 188.04556 15.0 15 201.08296 6.0 6 202.06306 12.0 12 203.06909 104.0 104 204.07533 6.0 6 205.04787 116.0 116 206.0535 9.0 9 217.08177 13.0 13 227.06894 15.0 15 231.03271 7.0 7 245.0799 334.0 334 246.08185 23.0 23 247.06755 6.0 6 247.08849 13.0 13 259.05933 5.0 5 271.05978 9.0 9 278.73709 7.0 7 287.04568 5.0 5 289.06958 1000.0 999 //

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