ACCESSION: MSBNK-RIKEN-PR306408
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$SPLASH: splash10-000i-0970000000-4381f22a8bd1cbb5492b
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  51.02081 10.0 10
  73.43335 13.0 13
  81.03307 34.0 34
  90.92653 15.0 15
  93.03024 12.0 12
  95.04602 41.0 41
  96.04991 9.0 9
  97.02393 28.0 28
  97.03043 29.0 29
  104.32224 10.0 10
  108.02331 28.0 28
  109.027 147.0 147
  109.03203 55.0 55
  110.0304 13.0 13
  111.03191 12.0 12
  115.05457 9.0 9
  117.02616 10.0 10
  117.03281 20.0 20
  119.048 14.0 14
  121.02942 21.0 21
  122.03941 44.0 44
  123.04356 178.0 178
  124.04719 34.0 34
  125.02171 329.0 329
  126.02998 18.0 18
  133.06599 10.0 10
  135.04088 27.0 27
  135.04626 25.0 25
  137.02251 186.0 186
  138.02856 39.0 39
  139.0354 43.0 43
  139.04266 11.0 11
  139.21722 19.0 19
  145.0287 22.0 22
  146.02632 10.0 10
  146.0347 25.0 25
  146.06361 11.0 11
  147.04208 21.0 21
  149.01933 29.0 29
  149.05792 14.0 14
  151.03819 137.0 137
  152.04381 13.0 13
  157.06512 23.0 23
  157.0724 9.0 9
  159.04163 27.0 27
  159.05069 28.0 28
  159.07877 14.0 14
  160.03967 10.0 10
  161.01979 29.0 29
  161.05377 35.0 35
  161.06372 11.0 11
  162.0321 46.0 46
  162.06859 14.0 14
  163.03685 11.0 11
  164.01155 88.0 88
  164.04617 11.0 11
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  165.02057 55.0 55
  165.14044 14.0 14
  167.0311 47.0 47
  167.04192 16.0 16
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  175.04253 23.0 23
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  181.05589 9.0 9
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  184.04973 23.0 23
  185.05527 40.0 40
  186.05478 13.0 13
  187.03549 84.0 84
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  188.04597 101.0 101
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  201.05821 13.0 13
  202.05078 18.0 18
  202.05919 11.0 11
  202.07121 18.0 18
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  203.07362 104.0 104
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  221.08081 28.0 28
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  231.02995 10.0 10
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  246.0876 44.0 44
  247.05576 22.0 22
  247.0639 27.0 27
  247.08374 9.0 9
  250.84862 10.0 10
  271.06607 42.0 42
  287.05133 15.0 15
  288.06027 14.0 14
  289.07175 1000.0 999
//