ACCESSION: MSBNK-RIKEN-PR303521
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$SPLASH: splash10-0002-0900000000-320854fc681575e3c01e
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  91.03922 26.0 26
  91.05289 13.0 13
  94.07259 17.0 17
  97.02911 11.0 11
  103.0518 15.0 15
  103.05825 13.0 13
  109.03378 14.0 14
  110.03181 13.0 13
  111.04214 14.0 14
  119.04659 15.0 15
  121.0622 120.0 120
  121.06942 88.0 88
  122.06706 13.0 13
  127.04232 15.0 15
  131.03407 13.0 13
  131.0475 69.0 69
  133.52615 15.0 15
  135.04524 18.0 18
  135.9935 11.0 11
  140.03696 19.0 19
  147.04567 25.0 25
  149.03897 25.0 25
  149.05664 199.0 199
  149.06258 210.0 210
  150.06599 20.0 20
  152.04182 21.0 21
  159.039 16.0 16
  177.05533 462.0 462
  178.05147 21.0 21
  178.06303 32.0 32
  179.04678 15.0 15
  179.29803 12.0 12
  180.05927 17.0 17
  195.05051 11.0 11
  195.06572 1000.0 999
  196.0634 64.0 64
  196.07588 13.0 13
  197.0657 11.0 11
  201.05202 12.0 12
  339.10379 11.0 11
//