ACCESSION: MSBNK-RIKEN-PR310854
RECORD_TITLE: Disaccharide(Hex-Hex) + C4H5N3O2; 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$NAME: Disaccharide(Hex-Hex) + C4H5N3O2
CH$COMPOUND_CLASS: Isouramil O-glycosides
CH$FORMULA: C₁₆H₂₅N₃O₁₃
CH$EXACT_MASS: 467.384
CH$SMILES: NC1=C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(=O)NC(=O)N1
CH$IUPAC: InChI=1S/C16H25N3O13/c17-12-11(13(27)19-16(28)18-12)32-15-9(26)7(24)10(4(2-21)30-15)31-14-8(25)6(23)5(22)3(1-20)29-14/h3-10,14-15,20-26H,1-2H2,(H4,17,18,19,27,28)
CH$LINK: INCHIKEY UKGNBVDSWBRBDL-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 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 2
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 468.1531

PK$SPLASH: splash10-014l-0905700000-9e513b56d5b1f9891132
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  127.03316 20.0 94
  127.03909 20.0 94
  144.04555 58.0 272
  144.05359 103.0 483
  145.05186 18.0 84
  160.07497 20.0 94
  181.09692 16.0 75
  306.09924 16.0 75
  306.11282 47.0 220
  307.09891 53.0 249
  352.16238 16.0 75
  367.96594 25.0 117
  468.14093 213.0 999
//