ACCESSION: MSBNK-RIKEN-PR303527
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$SPLASH: splash10-006t-2900000000-3eb2198c148e22006c40
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  73.02895 22.0 22
  77.04144 54.0 54
  78.04482 23.0 23
  79.05479 43.0 43
  79.06084 26.0 26
  85.02713 64.0 64
  91.05128 83.0 83
  91.05707 118.0 118
  92.06536 22.0 22
  93.06822 185.0 185
  93.07536 86.0 86
  94.07484 91.0 91
  95.04418 18.0 18
  103.00222 18.0 18
  103.05111 67.0 67
  104.04333 20.0 20
  105.05589 28.0 28
  105.06853 47.0 47
  105.07407 69.0 69
  107.04727 31.0 31
  108.05323 33.0 33
  109.02744 72.0 72
  109.06052 47.0 47
  121.03323 19.0 19
  121.06518 862.0 861
  122.06511 96.0 96
  125.05916 22.0 22
  131.04958 213.0 213
  132.05624 23.0 23
  135.04166 30.0 30
  139.0336 18.0 18
  139.69563 18.0 18
  140.08324 24.0 24
  147.04552 29.0 29
  149.05908 1000.0 999
  149.075 22.0 22
  150.06276 53.0 53
  159.05008 18.0 18
  160.05231 19.0 19
  177.05051 154.0 154
  177.05887 208.0 208
  177.11578 23.0 23
  178.05707 121.0 121
  195.07645 24.0 24
//