MassBank Record: PR306419



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

ACCESSION: PR306419
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: splash10-05fr-1900000000-657dfe2ea1ac1cd98752 PK$NUM_PEAK: 93 PK$PEAK: m/z int. rel.int. 67.05672 30.0 30 69.03542 32.0 32 72.05033 34.0 34 79.01778 35.0 35 81.03506 90.0 90 83.01462 106.0 106 83.19475 24.0 24 85.02444 41.0 41 93.03207 98.0 98 95.01329 55.0 55 95.0474 55.0 55 95.05401 52.0 52 97.02864 252.0 252 98.0373 26.0 26 99.04467 24.0 24 105.02962 24.0 24 108.02059 89.0 89 109.02769 909.0 908 110.03082 30.0 30 117.03011 26.0 26 121.02632 198.0 198 122.03798 211.0 211 123.00961 28.0 28 123.04409 1000.0 999 124.01845 29.0 29 124.0472 24.0 24 125.0223 371.0 371 131.04668 30.0 30 133.06232 35.0 35 135.03697 22.0 22 135.04204 83.0 83 135.04961 41.0 41 136.04822 22.0 22 137.02217 155.0 155 137.02878 120.0 120 138.02821 52.0 52 138.03389 34.0 34 145.03052 158.0 158 146.03061 24.0 24 146.03917 106.0 106 149.02365 146.0 146 149.06238 31.0 31 150.03006 175.0 175 151.02068 47.0 47 151.03867 184.0 184 152.04376 28.0 28 153.05954 22.0 22 157.06781 22.0 22 159.04099 204.0 204 160.04932 22.0 22 160.05655 24.0 24 161.02003 35.0 35 161.05733 205.0 205 162.02487 22.0 22 162.03746 143.0 143 164.0123 161.0 161 165.01967 91.0 91 170.03552 32.0 32 171.03854 25.0 25 171.07858 23.0 23 172.05299 31.0 31 173.05637 112.0 112 174.02617 31.0 31 174.0735 49.0 49 175.04019 191.0 191 175.08022 98.0 98 176.08118 66.0 66 177.04753 50.0 50 177.0554 90.0 90 177.09155 26.0 26 179.0677 28.0 28 184.05577 32.0 32 185.05136 26.0 26 186.06683 23.0 23 187.04074 76.0 76 187.04698 30.0 30 187.07802 24.0 24 188.04829 52.0 52 189.05969 38.0 38 199.06932 28.0 28 200.04698 30.0 30 201.05525 107.0 107 202.05612 104.0 104 202.06575 64.0 64 203.07413 115.0 115 205.04822 59.0 59 209.06683 26.0 26 212.04199 50.0 50 217.05457 22.0 22 221.07408 58.0 58 221.0873 41.0 41 227.07858 26.0 26 229.05225 23.0 23 //

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