ACCESSION: MSBNK-RIKEN-PR303519
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$SPLASH: splash10-00fs-1900000000-66a94440cf57668f36b0
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  69.03574 47.0 47
  77.03819 36.0 36
  79.05139 28.0 28
  79.05859 28.0 28
  85.02618 54.0 54
  91.05579 84.0 84
  93.05907 24.0 24
  93.06769 172.0 172
  94.07452 29.0 29
  95.08358 24.0 24
  103.04477 67.0 67
  103.05304 130.0 130
  105.0698 32.0 32
  106.07309 28.0 28
  109.0375 38.0 38
  109.0611 36.0 36
  119.0378 28.0 28
  121.05263 39.0 39
  121.06577 1000.0 999
  122.06284 99.0 99
  125.04723 41.0 41
  131.04645 172.0 172
  132.05202 28.0 28
  133.06403 32.0 32
  134.03598 43.0 43
  139.04323 94.0 94
  147.04814 56.0 56
  149.05928 670.0 669
  150.06261 25.0 25
  159.00375 25.0 25
  159.04454 133.0 133
  168.93813 46.0 46
  175.0323 35.0 35
  175.0442 45.0 45
  177.04442 56.0 56
  177.05682 480.0 480
  178.05559 138.0 138
  178.0652 28.0 28
//