ACCESSION: MSBNK-RIKEN-PR306232
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$SPLASH: splash10-000i-0960000000-7e6d492931814c457934
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
  81.03206 39.0 39
  83.01086 7.0 7
  83.01528 13.0 13
  92.97072 9.0 9
  93.03008 10.0 10
  93.03513 22.0 22
  93.41666 9.0 9
  95.01115 14.0 14
  95.05214 10.0 10
  96.05006 24.0 24
  97.02269 23.0 23
  97.03255 47.0 47
  97.58935 9.0 9
  108.02404 9.0 9
  109.02917 213.0 213
  109.03397 78.0 78
  110.02675 39.0 39
  117.03314 19.0 19
  117.06759 9.0 9
  121.02891 12.0 12
  122.03548 17.0 17
  123.04256 269.0 269
  123.13242 9.0 9
  124.01599 9.0 9
  124.04952 16.0 16
  125.02255 273.0 273
  126.02924 11.0 11
  129.03485 11.0 11
  135.04422 93.0 93
  137.02376 143.0 143
  138.026 55.0 55
  139.03911 58.0 58
  140.87927 8.0 8
  145.03148 39.0 39
  145.06598 10.0 10
  146.03319 10.0 10
  146.04173 8.0 8
  147.04173 37.0 37
  147.05113 28.0 28
  149.01906 57.0 57
  149.02774 35.0 35
  150.02213 9.0 9
  151.0341 67.0 67
  151.04086 71.0 71
  152.04179 11.0 11
  152.28061 10.0 10
  153.04486 9.0 9
  157.0645 10.0 10
  159.04372 62.0 62
  160.05069 54.0 54
  161.01738 8.0 8
  161.06126 115.0 115
  162.03279 24.0 24
  162.0531 9.0 9
  162.06783 12.0 12
  163.03738 22.0 22
  164.00452 21.0 21
  165.01611 107.0 107
  166.02231 18.0 18
  166.03459 16.0 16
  167.03113 45.0 45
  173.05693 37.0 37
  174.02747 11.0 11
  174.06546 12.0 12
  175.03163 21.0 21
  175.04243 52.0 52
  175.05228 12.0 12
  175.08138 9.0 9
  176.07492 9.0 9
  177.05103 21.0 21
  179.03348 286.0 286
  180.03265 9.0 9
  180.04593 13.0 13
  181.05368 9.0 9
  183.0455 8.0 8
  184.04538 9.0 9
  185.06299 19.0 19
  186.06274 8.0 8
  186.07771 13.0 13
  187.03773 97.0 97
  187.04408 57.0 57
  188.04727 64.0 64
  188.05684 27.0 27
  189.04254 8.0 8
  189.05237 8.0 8
  189.0614 10.0 10
  199.03909 9.0 9
  201.05237 9.0 9
  201.09523 25.0 25
  202.05759 20.0 20
  203.06818 184.0 184
  203.07809 61.0 61
  204.06874 12.0 12
  205.04689 218.0 218
  205.06207 15.0 15
  206.05188 26.0 26
  207.05251 24.0 24
  207.05904 9.0 9
  209.4847 10.0 10
  212.04059 16.0 16
  212.05121 34.0 34
  217.04849 22.0 22
  217.0602 10.0 10
  217.08333 9.0 9
  218.08252 11.0 11
  221.07938 33.0 33
  222.08807 11.0 11
  227.06877 48.0 48
  228.06155 9.0 9
  230.05525 30.0 30
  243.96202 12.0 12
  245.07983 366.0 366
  245.17093 12.0 12
  246.07942 31.0 31
  246.09219 31.0 31
  247.07175 10.0 10
  248.05527 9.0 9
  259.06198 16.0 16
  269.03253 8.0 8
  269.43497 14.0 14
  271.05594 17.0 17
  272.07898 9.0 9
  288.06189 9.0 9
  289.06906 1000.0 999
  289.1066 12.0 12
//