ACCESSION: MSBNK-RIKEN-PR302549
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$SMILES: O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1
CH$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/t13-,15+/m0/s1
CH$LINK: INCHIKEY PFTAWBLQPZVEMU-DZGCQCFKSA-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 POSITIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 3.12875
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 291.0863146

PK$SPLASH: splash10-00y3-0920000000-bef53eed82f8d8fe68b7
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  68.99348 57.0 57
  70.8369 52.0 52
  105.03022 37.0 37
  111.04147 70.0 70
  115.04765 56.0 56
  119.0495 145.0 145
  120.04963 37.0 37
  123.02985 44.0 44
  123.04256 1000.0 999
  123.11734 30.0 30
  124.0386 35.0 35
  125.05695 44.0 44
  127.04171 42.0 42
  129.12973 51.0 51
  137.02103 64.0 64
  139.02597 71.0 71
  139.03909 949.0 948
  140.01917 45.0 45
  147.02208 99.0 99
  147.03976 160.0 160
  147.04941 172.0 172
  147.12173 33.0 33
  147.48094 57.0 57
  148.04137 38.0 38
  151.03862 122.0 122
  152.04367 56.0 56
  157.06143 44.0 44
  160.04648 30.0 30
  161.04739 45.0 45
  161.05585 57.0 57
  161.06567 82.0 82
  163.03218 54.0 54
  163.04239 129.0 129
  165.05009 225.0 225
  166.06172 131.0 131
  167.59125 30.0 30
  169.05164 45.0 45
  178.82236 45.0 45
  181.05121 38.0 38
  189.04495 54.0 54
  201.04286 49.0 49
  205.09331 33.0 33
  207.04688 106.0 106
  207.06253 127.0 127
  213.05467 30.0 30
  273.07251 92.0 92
  279.62198 45.0 45
  291.03525 31.0 31
  291.0816 603.0 602
//