ACCESSION: MSBNK-RIKEN-PR310853
RECORD_TITLE: Disaccharide(Hex-Pen) + 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$NAME: Disaccharide(Hex-Pen) + C4H5N3O2
CH$COMPOUND_CLASS: Isouramil O-glycosides
CH$FORMULA: C₁₅H₂₃N₃O₁₂
CH$EXACT_MASS: 437.358
CH$SMILES: NC1=C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C2O)C(=O)NC(=O)N1
CH$IUPAC: InChI=1S/C15H23N3O12/c16-11-10(12(25)18-15(26)17-11)30-14-9(7(23)5(21)3(1-19)28-14)29-13-8(24)6(22)4(2-20)27-13/h3-9,13-14,19-24H,1-2H2,(H4,16,17,18,25,26)
CH$LINK: INCHIKEY MZQRZWKZSAUTHQ-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 2.16
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 438.1427

PK$SPLASH: splash10-0a4l-0907000000-5abac70d431a037e7a9b
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  61.0358 18.0 7
  73.02568 31.0 12
  73.03107 16.0 6
  81.03708 18.0 7
  85.02777 68.0 27
  97.02682 41.0 16
  99.04883 35.0 14
  99.18082 20.0 8
  100.00122 21.0 8
  115.04189 18.0 7
  119.77589 17.0 7
  126.03294 133.0 52
  126.03904 92.0 36
  127.03725 46.0 18
  128.04327 16.0 6
  129.03725 20.0 8
  133.05096 17.0 7
  143.97264 16.0 6
  144.0481 2539.0 999
  145.04715 71.0 28
  145.05231 219.0 86
  145.95581 17.0 7
  146.04008 19.0 7
  146.05038 47.0 18
  172.04309 17.0 7
  186.05116 17.0 7
  186.05949 41.0 16
  186.0704 16.0 6
  201.95432 16.0 6
  211.75378 17.0 7
  221.03024 16.0 6
  228.89305 16.0 6
  278.09473 16.0 6
  306.06073 18.0 7
  306.10114 2228.0 877
  306.13162 30.0 12
  307.10648 395.0 155
  308.08798 28.0 11
  308.10098 153.0 60
  308.11734 25.0 10
  309.09927 36.0 14
  310.12811 21.0 8
  312.85944 18.0 7
  327.18942 19.0 7
  382.04657 27.0 11
  383.25128 17.0 7
  435.48834 18.0 7
  438.08514 16.0 6
//