ACCESSION: MSBNK-RIKEN-PR311008
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: Annotation level-1

CH$NAME: Catechin
CH$COMPOUND_CLASS: Flavanol O-glycosides
CH$FORMULA: C₁₅H₁₄O₆
CH$EXACT_MASS: 290.271
CH$SMILES: OC=3C=C(O)C2=C(OC(C=1C=CC(O)=C(O)C=1)C(O)C2)C=3
CH$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 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 3.13
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 291.08631

PK$SPLASH: splash10-00y3-0920000000-341c22f869291540a5a9
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  68.99348 33.0 57
  70.8369 30.0 52
  105.03022 21.0 37
  111.04147 40.0 70
  115.04765 32.0 56
  119.0495 83.0 144
  120.04963 21.0 37
  123.02985 25.0 44
  123.04256 574.0 999
  123.11734 17.0 30
  124.0386 20.0 35
  125.05695 25.0 44
  127.04171 24.0 42
  129.12973 29.0 50
  137.02103 37.0 64
  139.02597 41.0 71
  139.03909 545.0 949
  140.01917 26.0 45
  147.02208 57.0 99
  147.03976 92.0 160
  147.04941 99.0 172
  147.12173 19.0 33
  147.48094 33.0 57
  148.04137 22.0 38
  151.03862 70.0 122
  152.04367 32.0 56
  157.06143 25.0 44
  160.04648 17.0 30
  161.04739 26.0 45
  161.05585 33.0 57
  161.06567 47.0 82
  163.03218 31.0 54
  163.04239 74.0 129
  165.05009 129.0 225
  166.06172 75.0 131
  167.59125 17.0 30
  169.05164 26.0 45
  178.82236 26.0 45
  181.05121 22.0 38
  189.04495 31.0 54
  201.04286 28.0 49
  205.09331 19.0 33
  207.04688 61.0 106
  207.06253 73.0 127
  213.05467 17.0 30
  273.07251 53.0 92
  279.62198 26.0 45
  291.03525 18.0 31
  291.0816 346.0 602
//