ACCESSION: MSBNK-RIKEN-PR306220
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$SPLASH: splash10-00di-1900000000-3ba2b66f29bac9727f00
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  67.05702 13.0 13
  69.03326 35.0 35
  81.02814 25.0 25
  83.01244 58.0 58
  84.02283 15.0 15
  91.05621 17.0 17
  93.03183 119.0 119
  93.03773 27.0 27
  95.01358 88.0 88
  95.0472 94.0 94
  97.02832 93.0 93
  105.03447 15.0 15
  105.06769 18.0 18
  107.05258 14.0 14
  109.02782 512.0 511
  109.81149 11.0 11
  110.02954 41.0 41
  110.25291 11.0 11
  112.04606 12.0 12
  115.05833 16.0 16
  117.03733 13.0 13
  118.31702 21.0 21
  120.0172 28.0 28
  121.02783 196.0 196
  122.02872 19.0 19
  122.03381 70.0 70
  122.37985 12.0 12
  123.04319 1000.0 999
  124.01241 15.0 15
  124.04872 31.0 31
  124.6878 14.0 14
  125.02246 213.0 213
  125.02826 61.0 61
  125.043 13.0 13
  131.04268 23.0 23
  133.02042 28.0 28
  133.02814 33.0 33
  133.06256 50.0 50
  134.036 13.0 13
  135.04379 45.0 45
  136.01357 26.0 26
  137.0222 95.0 95
  138.0253 40.0 40
  138.03259 28.0 28
  139.02834 13.0 13
  143.04926 22.0 22
  145.028 116.0 116
  145.06267 13.0 13
  146.03337 53.0 53
  146.04132 31.0 31
  147.0406 26.0 26
  149.01917 64.0 64
  149.02676 26.0 26
  149.05981 14.0 14
  150.02768 79.0 79
  150.03522 25.0 25
  151.03778 185.0 185
  156.05511 11.0 11
  159.04015 67.0 67
  160.04584 29.0 29
  161.02008 28.0 28
  161.05515 136.0 136
  161.06451 51.0 51
  162.03156 24.0 24
  162.06302 27.0 27
  163.0271 17.0 17
  163.03415 12.0 12
  164.01025 92.0 92
  165.01115 30.0 30
  165.02069 61.0 61
  171.56657 13.0 13
  173.02739 25.0 25
  173.05351 108.0 108
  173.06667 18.0 18
  174.01755 17.0 17
  174.02982 37.0 37
  175.03114 33.0 33
  175.06102 15.0 15
  175.0737 110.0 110
  177.04884 35.0 35
  178.01965 11.0 11
  179.06999 12.0 12
  181.06686 13.0 13
  183.04323 15.0 15
  186.05589 11.0 11
  186.06633 20.0 20
  187.02501 13.0 13
  187.03758 105.0 105
  188.04446 67.0 67
  188.05704 15.0 15
  190.01991 12.0 12
  197.04826 20.0 20
  201.04591 37.0 37
  201.05478 13.0 13
  202.05428 11.0 11
  202.06676 15.0 15
  203.05791 12.0 12
  203.06929 48.0 48
  211.03061 13.0 13
  211.04042 15.0 15
  212.03458 26.0 26
  221.07552 11.0 11
//