ACCESSION: MSBNK-RIKEN-PR309012
RECORD_TITLE: Chlorogenoquinone (Not validated); 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-3

CH$NAME: Chlorogenoquinone (Not validated)
CH$COMPOUND_CLASS: Quinic acid and derivatives
CH$FORMULA: C₁₆H₁₆O₉
CH$EXACT_MASS: 352.295
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/C16H16O9/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/h1-5,11-12,14,19,21,24H,6-7H2,(H,22,23)
CH$LINK: INCHIKEY ITENTBHADJNDDH-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 3.12
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 351.071

PK$SPLASH: splash10-0006-0900000000-791153e2a538fb12417e
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  71.01307 36.0 17
  85.03352 17.0 8
  91.07932 18.0 8
  93.03397 114.0 52
  93.04124 18.0 8
  107.04603 20.0 9
  109.02985 34.0 16
  110.03 37.0 17
  111.04915 16.0 7
  118.03535 20.0 9
  122.03214 20.0 9
  127.04259 41.0 19
  133.02733 244.0 112
  134.02562 16.0 7
  134.03268 30.0 14
  135.0407 26.0 12
  135.04622 31.0 14
  136.05029 20.0 9
  149.97379 17.0 8
  150.0338 16.0 7
  161.02217 22.0 10
  161.02914 18.0 8
  171.0276 18.0 8
  173.04466 16.0 7
  173.05533 16.0 7
  174.18033 18.0 8
  175.07751 22.0 10
  177.01971 197.0 91
  178.01901 36.0 17
  178.04094 20.0 9
  179.03894 44.0 20
  183.35522 25.0 12
  191.05548 2171.0 999
  191.07655 17.0 8
  192.05768 108.0 50
  192.06761 43.0 20
  193.04956 17.0 8
  193.06116 19.0 9
  194.05615 28.0 13
  195.04419 16.0 7
  215.05623 86.0 40
  216.05318 16.0 7
  307.07706 17.0 8
  307.08807 25.0 12
  351.07336 318.0 146
//