ACCESSION: MSBNK-RIKEN-PR307520
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$SPLASH: splash10-0gdl-0902030000-c4505e432631f25e596d
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  109.02831 25.0 25
  133.02788 16.0 16
  134.0343 42.0 42
  135.04533 209.0 209
  135.05598 25.0 25
  136.04865 33.0 33
  137.02188 16.0 16
  137.04713 16.0 16
  153.05765 24.0 24
  155.0318 21.0 21
  155.03952 18.0 18
  161.02341 67.0 67
  162.02243 16.0 16
  162.03685 40.0 40
  173.03806 38.0 38
  173.05054 16.0 16
  174.0442 18.0 18
  175.14337 17.0 17
  176.04572 21.0 21
  177.01886 109.0 109
  178.01738 17.0 17
  178.02583 30.0 30
  179.03378 853.0 852
  180.0374 37.0 37
  188.84731 19.0 19
  191.05579 886.0 885
  193.05313 17.0 17
  193.06482 17.0 17
  227.06131 17.0 17
  274.18387 16.0 16
  291.08954 17.0 17
  295.06714 18.0 18
  307.08121 18.0 18
  335.08594 176.0 176
  336.08279 18.0 18
  351.06894 42.0 42
  353.08905 570.0 569
  354.08981 47.0 47
  513.09802 51.0 51
  514.11121 81.0 81
  514.13 15.0 15
  515.12164 1000.0 999
//