ACCESSION: MSBNK-RIKEN-PR306386
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$SPLASH: splash10-000i-0980000000-d2df1d7724d4d794c6f6
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
  79.01383 11.0 11
  81.03107 12.0 12
  83.0122 13.0 13
  83.01868 16.0 16
  93.03793 12.0 12
  95.05377 12.0 12
  97.02595 46.0 46
  98.03656 12.0 12
  99.04747 13.0 13
  105.0353 9.0 9
  107.05029 10.0 10
  109.02791 177.0 177
  110.03459 23.0 23
  120.01925 10.0 10
  121.02817 82.0 82
  122.03915 24.0 24
  123.04394 309.0 309
  125.02299 338.0 338
  126.03195 14.0 14
  129.06973 10.0 10
  130.04436 16.0 16
  132.05573 9.0 9
  133.0645 10.0 10
  134.03873 10.0 10
  135.03683 11.0 11
  135.04797 33.0 33
  137.02293 118.0 118
  138.02112 10.0 10
  138.02809 15.0 15
  145.03075 16.0 16
  146.03566 19.0 19
  147.04019 20.0 20
  147.08525 12.0 12
  149.01912 20.0 20
  149.02579 52.0 52
  150.02429 11.0 11
  151.03717 159.0 159
  152.04289 10.0 10
  154.03722 15.0 15
  159.03735 26.0 26
  159.0463 37.0 37
  159.08472 15.0 15
  160.04449 22.0 22
  160.05428 12.0 12
  161.02112 11.0 11
  161.0563 46.0 46
  161.06499 27.0 27
  162.02797 59.0 59
  162.06369 13.0 13
  163.04254 17.0 17
  164.01079 96.0 96
  165.01524 49.0 49
  166.01414 34.0 34
  166.05652 11.0 11
  167.02455 11.0 11
  167.03276 53.0 53
  167.04503 27.0 27
  173.05684 23.0 23
  174.02626 14.0 14
  174.039 14.0 14
  174.05847 11.0 11
  175.03813 20.0 20
  175.07094 10.0 10
  176.03917 33.0 33
  177.04935 15.0 15
  177.06345 15.0 15
  179.02791 30.0 30
  179.03561 65.0 65
  179.04878 10.0 10
  180.03659 24.0 24
  181.03043 15.0 15
  181.17178 12.0 12
  186.02652 23.0 23
  186.05165 10.0 10
  186.06923 27.0 27
  187.02834 20.0 20
  187.03891 54.0 54
  188.04085 22.0 22
  188.04999 35.0 35
  189.03943 19.0 19
  189.05315 12.0 12
  197.0641 9.0 9
  198.07829 11.0 11
  199.07359 10.0 10
  201.06032 9.0 9
  202.0645 9.0 9
  202.08488 15.0 15
  203.05649 27.0 27
  203.07091 259.0 259
  204.07446 70.0 70
  205.04832 154.0 154
  205.05643 76.0 76
  206.04373 14.0 14
  206.05479 23.0 23
  212.04065 10.0 10
  217.07204 14.0 14
  219.0656 12.0 12
  221.08116 61.0 61
  222.0701 9.0 9
  222.09007 18.0 18
  227.06786 31.0 31
  228.08485 12.0 12
  229.04475 20.0 20
  230.04349 12.0 12
  231.01776 10.0 10
  239.75198 25.0 25
  240.77823 12.0 12
  245.08138 283.0 283
  245.0979 50.0 50
  246.07196 35.0 35
  246.08893 77.0 77
  246.10634 11.0 11
  247.05664 53.0 53
  247.06677 29.0 29
  259.06696 13.0 13
  260.07657 10.0 10
  271.06226 19.0 19
  289.07089 1000.0 999
//