ACCESSION: MSBNK-RIKEN-PR303523
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$SPLASH: splash10-00dj-1900000000-774a38419f4c1a8d94ba
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  55.01612 41.0 41
  77.03902 57.0 57
  77.04494 38.0 38
  81.07371 22.0 22
  85.02747 57.0 57
  91.05487 105.0 105
  93.06898 234.0 234
  97.02852 43.0 43
  103.04851 32.0 32
  103.05534 154.0 154
  105.06886 76.0 76
  107.04801 54.0 54
  108.05499 22.0 22
  108.95657 26.0 26
  115.04787 23.0 23
  121.02569 28.0 28
  121.06476 1000.0 999
  122.06224 20.0 20
  122.07362 20.0 20
  122.79243 23.0 23
  122.98762 28.0 28
  125.02197 27.0 27
  125.06585 17.0 17
  127.03939 22.0 22
  128.04208 20.0 20
  131.04892 130.0 130
  134.03851 37.0 37
  134.06693 17.0 17
  135.04198 49.0 49
  139.00903 33.0 33
  139.04094 101.0 101
  139.07426 17.0 17
  145.05426 17.0 17
  147.01706 18.0 18
  147.03474 31.0 31
  147.04193 18.0 18
  148.05098 29.0 29
  149.04454 40.0 40
  149.0612 712.0 711
  150.05902 75.0 75
  150.06485 53.0 53
  151.0396 21.0 21
  159.04239 99.0 99
  175.03807 88.0 88
  177.04446 37.0 37
  177.05602 334.0 334
  178.06174 42.0 42
  195.07033 31.0 31
  304.69751 17.0 17
//