ACCESSION: MSBNK-RIKEN-PR306268
RECORD_TITLE: Catechin; 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$NAME: Catechin
CH$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 3.113367
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$SPLASH: splash10-00di-0900000000-877a6cf700bc654a6c82
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
  57.03523 25.0 25
  68.57836 16.0 16
  68.99396 19.0 19
  69.00263 21.0 21
  69.03458 16.0 16
  77.03973 18.0 18
  80.0201 16.0 16
  81.03185 22.0 22
  82.03519 22.0 22
  83.00906 40.0 40
  83.01443 59.0 59
  85.53156 20.0 20
  93.03356 31.0 31
  95.04829 26.0 26
  97.03133 87.0 87
  105.03071 17.0 17
  106.03284 16.0 16
  107.04502 23.0 23
  107.05106 50.0 50
  109.02696 534.0 533
  109.06503 31.0 31
  117.03437 17.0 17
  117.04121 22.0 22
  120.49413 38.0 38
  121.02662 270.0 270
  122.0338 287.0 287
  123.04428 1000.0 999
  123.0722 16.0 16
  124.00697 21.0 21
  124.0467 19.0 19
  125.02224 251.0 251
  126.02811 53.0 53
  129.03094 34.0 34
  130.06795 17.0 17
  131.04814 77.0 77
  132.05365 38.0 38
  133.02834 40.0 40
  133.06802 17.0 17
  134.03354 28.0 28
  134.06752 19.0 19
  135.04256 74.0 74
  136.01094 27.0 27
  136.01854 46.0 46
  137.02243 216.0 216
  138.02502 16.0 16
  139.03999 46.0 46
  143.05147 43.0 43
  145.02194 34.0 34
  145.02676 77.0 77
  146.02988 75.0 75
  147.07837 22.0 22
  147.08537 27.0 27
  148.01538 30.0 30
  149.01848 45.0 45
  150.02321 53.0 53
  150.03088 73.0 73
  151.03679 147.0 147
  156.04839 17.0 17
  156.09048 18.0 18
  157.0652 16.0 16
  158.03111 16.0 16
  158.03841 40.0 40
  159.04271 232.0 232
  160.04472 133.0 133
  161.05664 79.0 79
  161.0739 43.0 43
  162.02414 39.0 39
  163.03458 18.0 18
  163.04477 20.0 20
  164.00839 139.0 139
  165.01418 25.0 25
  167.04959 18.0 18
  171.05086 34.0 34
  173.06091 16.0 16
  174.03654 65.0 65
  174.05869 22.0 22
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  175.07376 104.0 104
  175.08615 16.0 16
  176.03914 28.0 28
  176.09117 19.0 19
  177.04742 30.0 30
  177.05295 83.0 83
  179.02786 22.0 22
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  183.03662 17.0 17
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  186.06544 16.0 16
  187.03893 84.0 84
  188.03659 40.0 40
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  190.02397 16.0 16
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  203.07448 90.0 90
  205.04828 16.0 16
  225.05083 30.0 30
  227.02641 17.0 17
  227.06267 16.0 16
  241.04906 16.0 16
  289.06497 22.0 22
//