ACCESSION: MSBNK-RIKEN-PR306244
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$SPLASH: splash10-00di-0900000000-7b6778cb604c8404254d
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
  57.03334 15.0 15
  69.35152 12.0 12
  79.05434 12.0 12
  80.02765 17.0 17
  81.03181 64.0 64
  83.01063 36.0 36
  83.01784 30.0 30
  83.05078 19.0 19
  85.02959 13.0 13
  93.03352 36.0 36
  94.03235 15.0 15
  95.00414 13.0 13
  95.01005 17.0 17
  95.04792 60.0 60
  95.0537 21.0 21
  96.05303 13.0 13
  97.02867 100.0 100
  99.04326 13.0 13
  99.04872 23.0 23
  105.0294 13.0 13
  108.0216 29.0 29
  109.0279 404.0 404
  109.03359 184.0 184
  110.02746 19.0 19
  110.04489 40.0 40
  112.04813 17.0 17
  117.03296 70.0 70
  121.02805 267.0 267
  122.03582 191.0 191
  123.00386 18.0 18
  123.04355 1000.0 999
  124.04972 19.0 19
  125.02216 291.0 291
  125.30255 21.0 21
  126.02496 12.0 12
  127.05354 17.0 17
  129.03255 15.0 15
  130.04256 40.0 40
  131.04665 14.0 14
  132.0563 32.0 32
  133.06271 15.0 15
  134.06467 29.0 29
  135.04109 16.0 16
  136.01575 12.0 12
  137.0262 161.0 161
  138.02716 36.0 36
  138.03384 17.0 17
  139.0321 36.0 36
  145.02808 138.0 138
  145.07297 16.0 16
  146.03665 32.0 32
  146.50186 12.0 12
  147.04207 69.0 69
  148.04608 20.0 20
  148.05756 17.0 17
  149.02458 73.0 73
  149.05725 30.0 30
  150.02631 70.0 70
  150.03659 48.0 48
  151.03539 224.0 224
  151.43491 12.0 12
  152.04083 54.0 54
  153.03516 28.0 28
  157.06055 40.0 40
  157.07039 52.0 52
  158.03363 13.0 13
  159.03549 55.0 55
  159.04362 91.0 91
  159.05022 47.0 47
  159.07515 19.0 19
  160.04321 28.0 28
  160.05008 34.0 34
  160.0589 13.0 13
  160.08755 13.0 13
  161.02693 20.0 20
  161.05286 81.0 81
  161.06305 85.0 85
  162.02646 48.0 48
  162.03973 36.0 36
  163.03244 20.0 20
  163.04027 21.0 21
  164.00961 147.0 147
  164.05104 30.0 30
  165.00804 20.0 20
  165.01787 23.0 23
  167.02777 13.0 13
  171.08427 22.0 22
  172.049 12.0 12
  173.0177 12.0 12
  173.02914 16.0 16
  173.06203 39.0 39
  174.03018 28.0 28
  175.03522 27.0 27
  175.05089 22.0 22
  175.07162 37.0 37
  175.08047 34.0 34
  176.03995 15.0 15
  176.05382 12.0 12
  176.08093 14.0 14
  177.05435 54.0 54
  178.05606 24.0 24
  178.0891 16.0 16
  183.0461 22.0 22
  183.07936 13.0 13
  184.04814 19.0 19
  185.06105 17.0 17
  186.02905 17.0 17
  186.07167 18.0 18
  187.03859 76.0 76
  188.04755 33.0 33
  188.06842 13.0 13
  190.0287 17.0 17
  191.02242 21.0 21
  201.01398 15.0 15
  201.0569 52.0 52
  202.05128 29.0 29
  202.07007 34.0 34
  203.06427 56.0 56
  203.07594 15.0 15
  204.06644 23.0 23
  204.07545 13.0 13
  205.0464 18.0 18
  205.05376 15.0 15
  211.04166 19.0 19
  212.04643 42.0 42
  221.07385 19.0 19
  222.08823 12.0 12
  224.047 16.0 16
  225.0507 12.0 12
  227.06706 12.0 12
  241.03966 16.0 16
  254.0168 12.0 12
//