ACCESSION: MSBNK-RIKEN-PR306396
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$SPLASH: splash10-05fr-0900000000-6d31f520c22f8c474d5e
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  81.02889 52.0 52
  83.00947 17.0 17
  83.0154 89.0 89
  93.03439 172.0 172
  95.05027 131.0 131
  96.05284 38.0 38
  97.02758 111.0 111
  97.033 61.0 61
  105.02936 31.0 31
  105.03917 20.0 20
  106.64793 48.0 48
  107.0509 31.0 31
  108.01944 49.0 49
  108.02364 26.0 26
  109.02688 743.0 742
  110.03333 99.0 99
  111.03764 21.0 21
  115.05212 27.0 27
  118.03748 27.0 27
  120.01714 42.0 42
  121.02533 212.0 212
  121.03225 60.0 60
  122.02426 22.0 22
  122.03636 200.0 200
  123.03188 22.0 22
  123.04468 1000.0 999
  124.012 44.0 44
  124.04552 94.0 94
  125.02208 196.0 196
  131.04793 36.0 36
  133.06512 24.0 24
  135.04424 75.0 75
  136.01596 44.0 44
  137.022 256.0 256
  138.02248 40.0 40
  138.03146 180.0 180
  138.03961 59.0 59
  139.03741 28.0 28
  143.05663 22.0 22
  145.0256 110.0 110
  145.03758 76.0 76
  145.07243 21.0 21
  146.02811 23.0 23
  146.03621 21.0 21
  147.04231 51.0 51
  147.0809 37.0 37
  148.05013 54.0 54
  149.01991 44.0 44
  149.03075 27.0 27
  150.0325 186.0 186
  151.03522 233.0 233
  151.04512 64.0 64
  157.06487 63.0 63
  158.02794 26.0 26
  159.03885 77.0 77
  159.04573 232.0 232
  159.086 38.0 38
  160.04613 19.0 19
  160.05438 81.0 81
  161.02646 24.0 24
  161.0574 56.0 56
  161.06552 26.0 26
  162.03134 145.0 145
  162.05478 33.0 33
  163.03839 87.0 87
  164.00958 92.0 92
  164.01596 69.0 69
  164.02527 47.0 47
  164.04988 20.0 20
  165.01738 53.0 53
  169.03035 21.0 21
  169.0385 42.0 42
  173.05803 66.0 66
  174.02711 64.0 64
  174.0695 62.0 62
  175.07141 49.0 49
  175.08035 89.0 89
  176.03831 58.0 58
  176.58556 38.0 38
  177.04962 27.0 27
  177.05797 37.0 37
  183.04478 20.0 20
  185.0631 102.0 102
  186.02603 72.0 72
  187.03769 89.0 89
  188.04503 64.0 64
  198.06238 26.0 26
  201.05721 102.0 102
  202.05841 57.0 57
  203.06229 52.0 52
  203.07112 74.0 74
  212.04552 22.0 22
  213.04233 23.0 23
  225.04849 22.0 22
  226.0777 27.0 27
  227.07033 41.0 41
  230.05754 31.0 31
  242.0563 33.0 33
//