ACCESSION: MSBNK-RIKEN-PR303525
RECORD_TITLE: Gentiopicroside; 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$NAME: Gentiopicroside
CH$COMPOUND_CLASS: O-glycosyl compounds
CH$FORMULA: C₁₆H₂₀O₉
CH$EXACT_MASS: 356.327
CH$SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=O)OCC=C3[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O
CH$IUPAC: InChI=1S/C16H20O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6-7,10-13,15-20H,1,4-5H2/t7-,10-,11-,12+,13-,15+,16+/m1/s1
CH$LINK: INCHIKEY DUAGQYUORDTXOR-GPQRQXLASA-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 POSITIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 3.44245
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 357.1180087

PK$SPLASH: splash10-0002-0900000000-1ed1d5dd505e9fb32c8e
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  73.45676 15.0 15
  77.03327 14.0 14
  77.0396 36.0 36
  77.04451 22.0 22
  78.63542 16.0 16
  79.05197 15.0 15
  85.02648 15.0 15
  85.03246 14.0 14
  86.03545 15.0 15
  91.05853 21.0 21
  93.07184 30.0 30
  103.05087 16.0 16
  103.05611 11.0 11
  104.05348 11.0 11
  105.06888 25.0 25
  107.05408 33.0 33
  109.06358 13.0 13
  121.0642 173.0 173
  123.06951 11.0 11
  124.07052 11.0 11
  127.21964 25.0 25
  131.04903 39.0 39
  131.36469 13.0 13
  133.05539 11.0 11
  134.06514 14.0 14
  139.04073 15.0 15
  149.04028 11.0 11
  149.05333 79.0 79
  149.06041 359.0 359
  149.06851 52.0 52
  150.06166 39.0 39
  152.0757 13.0 13
  167.06969 31.0 31
  167.07965 15.0 15
  177.05461 368.0 368
  177.07272 14.0 14
  178.05826 61.0 61
  195.0647 1000.0 999
  196.06186 31.0 31
  196.07076 83.0 83
  197.06882 15.0 15
  357.00717 11.0 11
//