ACCESSION: MSBNK-RIKEN-PR303517
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$SPLASH: splash10-0002-0900000000-c50f24e939dcb983ba50
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  77.03848 16.0 16
  81.07193 17.0 17
  85.02502 20.0 20
  91.05548 32.0 32
  93.04655 33.0 33
  93.0696 109.0 109
  103.03849 22.0 22
  103.05131 76.0 76
  105.0643 30.0 30
  105.06989 54.0 54
  107.05141 33.0 33
  109.02734 22.0 22
  121.04768 23.0 23
  121.06167 107.0 107
  121.0665 241.0 241
  122.07055 19.0 19
  127.03613 60.0 60
  127.04589 26.0 26
  131.02365 17.0 17
  131.04474 46.0 46
  131.05106 26.0 26
  147.04822 18.0 18
  147.98892 18.0 18
  149.04021 18.0 18
  149.05679 459.0 459
  149.06424 307.0 307
  150.06093 30.0 30
  150.06857 34.0 34
  151.06035 16.0 16
  151.07916 18.0 18
  159.04019 18.0 18
  160.04453 30.0 30
  175.03981 16.0 16
  177.04016 27.0 27
  177.05655 542.0 541
  178.04977 40.0 40
  178.05856 77.0 77
  192.80034 16.0 16
  195.06456 1000.0 999
  196.06564 111.0 111
  197.06282 17.0 17
  197.07167 18.0 18
  321.0899 16.0 16
//