ACCESSION: MSBNK-RIKEN-PR307538
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$SPLASH: splash10-000l-0900000000-2862c4a2dda52fc56db6
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  59.01145 29.0 29
  71.76501 16.0 16
  73.02482 18.0 18
  77.03651 15.0 15
  85.02679 35.0 35
  85.03096 19.0 19
  93.03282 15.0 15
  97.99718 15.0 15
  106.03759 15.0 15
  109.0261 15.0 15
  111.04499 26.0 26
  111.05056 15.0 15
  117.03416 14.0 14
  127.03762 36.0 36
  129.02237 14.0 14
  132.03194 16.0 16
  133.02637 103.0 103
  134.03236 64.0 64
  135.04382 1000.0 999
  135.05632 29.0 29
  136.04645 62.0 62
  138.05426 15.0 15
  155.03134 20.0 20
  161.02113 45.0 45
  162.02785 14.0 14
  173.04185 28.0 28
  176.04224 14.0 14
  179.03461 177.0 177
  191.02415 14.0 14
  191.05354 647.0 646
  192.06216 100.0 100
  193.06021 32.0 32
  208.32266 19.0 19
  252.03996 16.0 16
  343.01749 15.0 15
//