ACCESSION: MSBNK-RIKEN-PR307556
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$SPLASH: splash10-002f-0900000000-0dcf104e96d6c4808987
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  77.03733 13.0 13
  79.04787 8.0 8
  113.0218 7.0 7
  123.04261 8.0 8
  133.02759 180.0 180
  134.02974 19.0 19
  134.03662 38.0 38
  135.04414 106.0 106
  136.04239 7.0 7
  136.04984 15.0 15
  142.81895 10.0 10
  150.03369 9.0 9
  155.03801 8.0 8
  161.0271 57.0 57
  162.02234 8.0 8
  170.99582 7.0 7
  173.04291 67.0 67
  173.05821 8.0 8
  177.01953 46.0 46
  178.01927 7.0 7
  179.0336 839.0 838
  179.0493 6.0 6
  180.02927 27.0 27
  180.03937 63.0 63
  181.03827 14.0 14
  191.05431 1000.0 999
  192.05423 63.0 63
  192.06744 19.0 19
  193.05614 11.0 11
  193.06577 10.0 10
  194.058 7.0 7
  195.02838 23.0 23
  196.03044 8.0 8
  198.83438 7.0 7
  199.07477 8.0 8
  203.8672 8.0 8
  290.89456 8.0 8
  307.08301 13.0 13
  308.08554 9.0 9
  335.07242 13.0 13
  352.98203 7.0 7
  353.07922 23.0 23
  353.10123 14.0 14
  360.66885 7.0 7
//