ACCESSION: MSBNK-RIKEN-PR306350
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-/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 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 3.43465
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$SPLASH: splash10-05fr-0900000000-46cf7541d81a6101a6c6
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  57.02999 16.0 16
  65.03288 20.0 20
  69.0318 19.0 19
  81.02905 17.0 17
  81.03403 23.0 23
  83.00651 16.0 16
  83.01105 30.0 30
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  93.03407 84.0 84
  95.01488 30.0 30
  95.04905 46.0 46
  97.02612 85.0 85
  97.03111 48.0 48
  105.03156 29.0 29
  109.02765 600.0 599
  110.03134 63.0 63
  111.03449 16.0 16
  115.05079 29.0 29
  115.06902 16.0 16
  117.03785 46.0 46
  119.05628 15.0 15
  120.01814 17.0 17
  120.02377 26.0 26
  121.02776 200.0 200
  121.06458 22.0 22
  122.03243 148.0 148
  123.04252 1000.0 999
  124.03191 17.0 17
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  133.0274 56.0 56
  135.0407 172.0 172
  137.02113 187.0 187
  138.02505 100.0 100
  138.03485 69.0 69
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  148.04433 20.0 20
  149.0228 101.0 101
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  157.06181 65.0 65
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  159.04491 196.0 196
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  176.04439 47.0 47
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  228.04071 25.0 25
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  230.05119 21.0 21
//