ACCESSION: MSBNK-RIKEN-PR310692
RECORD_TITLE: Disaccharide(Hex-Hex); 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-2

CH$NAME: Disaccharide(Hex-Hex)
CH$COMPOUND_CLASS: Sugars
CH$FORMULA: C₁₂H₂₂O₁₁
CH$EXACT_MASS: 342.297
CH$SMILES: OCC2OC(OCC1OC(O)(CO)C(O)C1(O))C(O)C(O)C2(O)
CH$IUPAC: InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2
CH$LINK: INCHIKEY PVXPPJIGRGXGCY-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 1.74
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H-H2O]+
MS$FOCUSED_ION: PRECURSOR_M/Z 325.1137

PK$SPLASH: splash10-002b-3920000000-2512ca4eb0adda47d6c6
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  85.02448 33.0 111
  85.03027 119.0 400
  85.03661 34.0 114
  86.03212 17.0 57
  87.03921 21.0 71
  88.02898 28.0 94
  97.03329 56.0 188
  106.03867 22.0 74
  109.0285 23.0 77
  119.05239 24.0 81
  123.05309 20.0 67
  127.03013 28.0 94
  127.03665 102.0 343
  127.046 87.0 293
  128.0502 22.0 74
  145.05092 297.0 999
  148.07988 37.0 124
  163.05331 27.0 91
  163.06339 142.0 478
  164.06096 23.0 77
  168.07346 28.0 94
  214.06961 16.0 54
  214.08418 46.0 155
  215.07086 17.0 57
  230.07385 23.0 77
  261.10135 21.0 71
  272.00818 21.0 71
  272.08328 16.0 54
  279.10727 20.0 67
  289.08893 42.0 141
  290.09329 25.0 84
  324.0975 21.0 71
  325.11829 71.0 239
//