ACCESSION: MSBNK-RIKEN-PR310745
RECORD_TITLE: Caffeoyl quinic acid; 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-2

CH$NAME: Caffeoyl quinic acid
CH$COMPOUND_CLASS: Quinic acid and derivatives
CH$FORMULA: C₁₆H₁₈O₉
CH$EXACT_MASS: 354.311
CH$SMILES: O=C(OC1CC(O)(C(=O)O)CC(O)C1(O))C=CC=2C=CC(O)=C(O)C=2
CH$IUPAC: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)
CH$LINK: INCHIKEY CWVRJTMFETXNAD-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 355.1028

PK$SPLASH: splash10-03di-0900000000-4b8c9bb10e4d8db988eb
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  77.03868 17.0 2
  79.05595 19.0 2
  83.05336 21.0 3
  89.04102 17.0 2
  90.00122 27.0 3
  106.93224 16.0 2
  107.04897 23.0 3
  107.05634 18.0 2
  117.02599 43.0 5
  117.03438 195.0 24
  120.14173 19.0 2
  121.03143 17.0 2
  123.14094 27.0 3
  134.03339 18.0 2
  135.04576 401.0 49
  136.0468 50.0 6
  138.59328 16.0 2
  143.27165 16.0 2
  145.02873 801.0 99
  146.03302 62.0 8
  162.04256 17.0 2
  163.03941 8097.0 999
  164.04227 770.0 95
  164.43742 16.0 2
  165.04305 62.0 8
  165.05049 37.0 5
  167.06125 16.0 2
  177.38802 16.0 2
  181.04669 20.0 2
  182.04584 17.0 2
  193.05432 39.0 5
  204.97136 20.0 2
  227.06453 17.0 2
  337.10147 18.0 2
  355.10196 312.0 38
//