ACCESSION: MSBNK-RIKEN-PR306256
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$SPLASH: splash10-000i-0980000000-c6ac7c4544852b031114
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
  70.00137 17.0 17
  81.03328 7.0 7
  82.04215 7.0 7
  83.01389 8.0 8
  85.01566 9.0 9
  85.02666 10.0 10
  95.01195 6.0 6
  95.04343 9.0 9
  96.20679 6.0 6
  97.02932 57.0 57
  98.02898 10.0 10
  108.01799 7.0 7
  108.02467 24.0 24
  109.02817 277.0 277
  110.02512 7.0 7
  111.04279 8.0 8
  113.06028 9.0 9
  116.05646 10.0 10
  117.03782 9.0 9
  117.07127 9.0 9
  121.03031 87.0 87
  122.02615 6.0 6
  122.03606 45.0 45
  123.04329 193.0 193
  124.04259 7.0 7
  125.0225 234.0 234
  126.02617 7.0 7
  126.40441 7.0 7
  133.06216 8.0 8
  135.04333 39.0 39
  137.02193 127.0 127
  137.02669 60.0 60
  138.02789 63.0 63
  139.03314 14.0 14
  139.0403 42.0 42
  140.58202 8.0 8
  145.02658 45.0 45
  146.03218 8.0 8
  147.04384 23.0 23
  149.01283 7.0 7
  149.02394 45.0 45
  149.05508 9.0 9
  150.02527 6.0 6
  151.03757 156.0 156
  152.04189 57.0 57
  156.05881 10.0 10
  156.47693 8.0 8
  156.99292 7.0 7
  157.05846 7.0 7
  157.07184 17.0 17
  158.03496 11.0 11
  159.04262 47.0 47
  159.0782 6.0 6
  160.05214 43.0 43
  161.02556 15.0 15
  161.05795 117.0 117
  162.0219 7.0 7
  162.03438 18.0 18
  162.05855 8.0 8
  163.03792 45.0 45
  164.00844 46.0 46
  164.0186 13.0 13
  164.06192 8.0 8
  165.01302 24.0 24
  165.02052 75.0 75
  166.01857 9.0 9
  166.02612 11.0 11
  167.03522 94.0 94
  170.76718 7.0 7
  172.05145 7.0 7
  173.01959 8.0 8
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  174.06888 10.0 10
  175.03537 34.0 34
  175.06929 10.0 10
  175.07806 34.0 34
  176.07205 8.0 8
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  179.03178 61.0 61
  179.04514 14.0 14
  179.07451 8.0 8
  180.03203 19.0 19
  183.06357 8.0 8
  184.04747 13.0 13
  185.06035 11.0 11
  187.01929 6.0 6
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  188.04536 72.0 72
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  188.10916 6.0 6
  189.05316 17.0 17
  199.07056 8.0 8
  201.04807 23.0 23
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  202.07263 18.0 18
  203.07106 256.0 256
  204.07437 50.0 50
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  206.04089 7.0 7
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  212.04616 30.0 30
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  216.04489 15.0 15
  217.09357 8.0 8
  218.0484 14.0 14
  221.06563 12.0 12
  221.08235 81.0 81
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  226.05969 8.0 8
  227.05821 11.0 11
  227.06897 31.0 31
  229.05159 13.0 13
  230.05983 25.0 25
  231.01817 8.0 8
  244.06682 6.0 6
  244.95183 7.0 7
  245.08116 403.0 403
  246.07823 27.0 27
  246.08832 52.0 52
  246.79984 9.0 9
  247.063 31.0 31
  248.0592 8.0 8
  271.0546 6.0 6
  277.4852 8.0 8
  287.06601 7.0 7
  288.05688 15.0 15
  289.07245 1000.0 999
//