ACCESSION: MSBNK-RIKEN-PR307566
RECORD_TITLE: Cynarin; 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$NAME: Cynarin
CH$COMPOUND_CLASS: Quinic acids and derivatives
CH$FORMULA: C₂₅H₂₄O₁₂
CH$EXACT_MASS: 516.455
CH$SMILES: OC1CC(CC(OC(=O)C=CC2=CC(O)=C(O)C=C2)C1O)(OC(=O)C=CC1=CC(O)=C(O)C=C1)C(O)=O
CH$IUPAC: InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)
CH$LINK: INCHIKEY YDDUMTOHNYZQPO-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 3.489183
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 515.11949974783

PK$SPLASH: splash10-0gdl-0903030000-bf2c4b142c1f9f4d7704
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  113.02376 16.0 16
  124.04661 19.0 19
  133.02744 129.0 129
  134.03653 23.0 23
  135.04562 165.0 165
  136.04562 17.0 17
  137.02696 17.0 17
  143.03297 19.0 19
  149.02831 20.0 20
  155.03502 17.0 17
  161.01288 23.0 23
  163.03566 30.0 30
  173.04086 26.0 26
  173.04927 23.0 23
  177.01837 66.0 66
  178.01122 16.0 16
  178.01779 71.0 71
  178.93091 32.0 32
  179.03371 864.0 863
  180.02583 41.0 41
  180.0387 86.0 86
  180.06079 23.0 23
  181.0388 17.0 17
  191.05342 835.0 834
  191.07257 17.0 17
  192.05489 23.0 23
  192.06134 54.0 54
  192.06898 41.0 41
  193.05327 16.0 16
  197.04332 16.0 16
  229.08789 16.0 16
  308.06906 17.0 17
  309.0918 18.0 18
  320.07684 18.0 18
  335.06003 46.0 46
  335.08417 33.0 33
  336.08148 18.0 18
  351.06747 63.0 63
  352.06848 74.0 74
  353.08881 685.0 684
  354.0831 100.0 100
  354.09738 66.0 66
  355.09998 33.0 33
  469.10733 25.0 25
  513.07886 16.0 16
  513.10022 64.0 64
  513.12451 26.0 26
  514.1037 21.0 21
  515.11676 1000.0 999
//