ACCESSION: MSBNK-RIKEN-PR310746
RECORD_TITLE: Dicaffeoyl 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$NAME: Dicaffeoyl quinic acid
CH$COMPOUND_CLASS: Quinic acid and derivatives
CH$FORMULA: C₂₅H₂₄O₁₂
CH$EXACT_MASS: 516.455
CH$SMILES: O=C(OC2CC(O)(C(=O)O)CC(OC(=O)C=CC1=CC=C(O)C(O)=C1)C2(O))C=CC3=CC=C(O)C(O)=C3
CH$IUPAC: InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)
CH$LINK: INCHIKEY KRZBCHWVBQOTNZ-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 4.6
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 517.1343

PK$SPLASH: splash10-03di-0900100000-19db36cd119af59a31b9
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  89.03529 20.0 10
  118.03338 33.0 17
  134.57117 23.0 12
  135.03902 80.0 42
  145.02481 27.0 14
  145.03316 79.0 41
  146.26534 16.0 8
  163.01932 20.0 10
  163.03926 1918.0 999
  164.04533 334.0 174
  165.04401 17.0 9
  165.05717 16.0 8
  194.05992 16.0 8
  194.35074 16.0 8
  247.04376 17.0 9
  247.99365 16.0 8
  252.06723 25.0 13
  319.06491 20.0 10
  319.08994 41.0 21
  320.07812 20.0 10
  337.09122 20.0 10
  351.8999 29.0 15
  407.09055 16.0 8
  480.09509 16.0 8
  499.07819 44.0 23
  499.10056 83.0 43
  499.12201 318.0 166
  500.10452 34.0 18
  500.13339 40.0 21
  501.10532 16.0 8
  501.1409 58.0 30
  517.11664 16.0 8
//