ACCESSION: MSBNK-RIKEN-PR308758
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: Annotation level-1

CH$NAME: Gentiopicroside
CH$COMPOUND_CLASS: Glycosyl compounds
CH$FORMULA: C₁₆H₂₀O₉
CH$EXACT_MASS: 356.327
CH$SMILES: OCC1OC(OC2OC=C3C(=O)OCC=C3C2C=C)C(O)C(O)C1O
CH$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
CH$LINK: INCHIKEY DUAGQYUORDTXOR-UHFFFAOYSA-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 NEGATIVE
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 3.44
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 401.10894

PK$SPLASH: splash10-0ufr-2900500000-c944efbcb689ca9a1009
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  59.01304 24.0 18
  71.01305 20.0 15
  71.01765 24.0 18
  85.03162 54.0 41
  89.02292 320.0 241
  90.02808 31.0 23
  101.02209 90.0 68
  101.02851 36.0 27
  107.03028 23.0 17
  108.03928 26.0 20
  113.02408 144.0 108
  114.02628 20.0 15
  119.03303 61.0 46
  120.03894 33.0 25
  121.05348 23.0 17
  125.01588 33.0 25
  131.03543 39.0 29
  143.03127 69.0 52
  149.04588 59.0 44
  149.05861 133.0 100
  150.06033 27.0 20
  161.04141 59.0 44
  161.96315 20.0 15
  173.05913 27.0 20
  179.05431 908.0 684
  180.05704 58.0 44
  181.05798 79.0 59
  191.07692 27.0 20
  193.04587 27.0 20
  193.05257 46.0 35
  203.32498 22.0 17
  225.06287 92.0 69
  226.07019 24.0 18
  256.25357 20.0 15
  355.09915 60.0 45
  356.09656 18.0 14
  356.11121 41.0 31
  401.07938 18.0 14
  401.10776 1327.0 999
//