ACCESSION: MSBNK-RIKEN-PR308945
RECORD_TITLE: Hexose + C13H17O3; 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-3

CH$NAME: Hexose + C13H17O3
CH$COMPOUND_CLASS: Terpene glycosides
CH$FORMULA: C₁₉H₂₈O₉
CH$EXACT_MASS: 400.424
CH$SMILES: O=C(C=CC1(O)(C(=CC(=O)CC1(C)(C))C))COC2OC(CO)C(O)C(O)C2(O)
CH$IUPAC: InChI=1S/C19H28O9/c1-10-6-12(22)7-18(2,3)19(10,26)5-4-11(21)9-27-17-16(25)15(24)14(23)13(8-20)28-17/h4-6,13-17,20,23-26H,7-9H2,1-3H3
CH$LINK: INCHIKEY FUXBESIRIBMOMU-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 4.06
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 399.1657

PK$SPLASH: splash10-016s-0798000000-6ee844f0a9c0f72aab6b
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  59.01202 16.0 9
  71.01157 21.0 12
  72.01746 33.0 18
  85.03036 36.0 20
  89.02407 18.0 10
  91.05388 20.0 11
  93.07626 16.0 9
  101.02348 32.0 18
  113.01948 16.0 9
  119.03606 58.0 32
  126.99842 16.0 9
  157.0995 18.0 10
  159.07835 20.0 11
  160.08896 276.0 153
  173.09558 32.0 18
  173.10631 16.0 9
  174.10376 35.0 19
  175.11185 1049.0 581
  176.10809 52.0 29
  176.12112 35.0 19
  218.13876 16.0 9
  219.1021 1804.0 999
  220.10181 133.0 74
  221.10786 17.0 9
  246.9621 20.0 11
  357.14682 16.0 9
  398.56653 27.0 15
  399.1637 1754.0 971
  399.22098 16.0 9
//