ACCESSION: MSBNK-RIKEN-PR307584
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$SPLASH: splash10-000l-0900000000-c1580bb155e3aed557f1
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  54.04079 11.0 11
  81.03108 14.0 14
  85.02902 16.0 16
  87.00511 11.0 11
  88.47805 13.0 13
  93.03632 12.0 12
  99.0463 11.0 11
  105.03343 47.0 47
  106.03955 11.0 11
  107.04762 41.0 41
  108.04988 19.0 19
  111.04312 22.0 22
  121.02889 15.0 15
  122.03913 11.0 11
  127.04263 11.0 11
  133.01752 9.0 9
  133.02979 189.0 189
  134.03508 105.0 105
  135.04527 1000.0 999
  136.03986 11.0 11
  136.04808 11.0 11
  137.04704 12.0 12
  137.05338 11.0 11
  145.04733 11.0 11
  149.05763 15.0 15
  153.0244 11.0 11
  159.04076 11.0 11
  161.01598 42.0 42
  161.02509 52.0 52
  173.03328 11.0 11
  173.04335 25.0 25
  177.01683 11.0 11
  179.03181 92.0 92
  180.04613 70.0 70
  191.05646 501.0 500
  192.06709 39.0 39
//