ACCESSION: MSBNK-RIKEN-PR308961
RECORD_TITLE: Disaccharides ((2Methyl-Hex)-Pen); 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$NAME: Disaccharides ((2Methyl-Hex)-Pen)
CH$COMPOUND_CLASS: Sugars
CH$FORMULA: C₁₃H₂₄O₁₀
CH$EXACT_MASS: 340.325
CH$SMILES: OC2COC(OC1OC(COC)C(O)C(O)C1(OC))C(O)C2(O)
CH$IUPAC: InChI=1S/C13H24O10/c1-19-4-6-8(16)9(17)11(20-2)13(22-6)23-12-10(18)7(15)5(14)3-21-12/h5-18H,3-4H2,1-2H3
CH$LINK: INCHIKEY HTULNBQKFKMRAH-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 2.04
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 385.1337

PK$SPLASH: splash10-052r-0149000000-205a3864aa02b5772014
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  73.02672 36.0 54
  85.02828 27.0 41
  89.02229 19.0 29
  101.02378 36.0 54
  113.01625 19.0 29
  113.02869 18.0 27
  143.03207 16.0 24
  149.05193 16.0 24
  159.02919 19.0 29
  161.94333 16.0 24
  207.08781 313.0 471
  207.10199 22.0 33
  208.08549 79.0 119
  208.09943 16.0 24
  339.12503 664.0 999
  340.13498 68.0 102
  342.11328 21.0 32
  385.13251 69.0 104
//