ACCESSION: MSBNK-RIKEN-PR310691
RECORD_TITLE: Hexose + C11H12O4; 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$NAME: Hexose + C11H12O4
CH$COMPOUND_CLASS: Terpene glycosides
CH$FORMULA: C₁₇H₂₄O₁₀
CH$EXACT_MASS: 388.369
CH$SMILES: O=CCC2C(=COC(OC1OC(CO)C(O)C(O)C1(O))C2(C=C))C(=O)OC
CH$IUPAC: InChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3
CH$LINK: INCHIKEY CSKKDSFETGLMSB-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 3.84
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 389.1438

PK$SPLASH: splash10-0ar0-0920000000-653594bdb8c0a2f561c8
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  85.03098 24.0 36
  93.07227 21.0 31
  95.05141 16.0 24
  105.00245 48.0 72
  107.04917 455.0 681
  108.04604 19.0 28
  108.0534 33.0 49
  109.06059 20.0 30
  109.0757 17.0 25
  116.51131 17.0 25
  121.06536 16.0 24
  123.0479 17.0 25
  127.03836 17.0 25
  132.05244 17.0 25
  133.03244 16.0 24
  135.04123 18.0 27
  137.06354 18.0 27
  137.83301 16.0 24
  138.04918 16.0 24
  141.06126 16.0 24
  145.05043 35.0 52
  149.0536 18.0 27
  149.06638 20.0 30
  149.07724 18.0 27
  150.06636 17.0 25
  151.03999 122.0 183
  153.06142 20.0 30
  165.05518 667.0 999
  166.05484 53.0 79
  167.06903 56.0 84
  167.07889 65.0 97
  177.0477 42.0 63
  177.05779 87.0 130
  181.08069 16.0 24
  195.05603 19.0 28
  195.06982 69.0 103
  209.07481 138.0 207
  209.0844 75.0 112
  227.08868 425.0 637
  228.09109 33.0 49
  229.095 19.0 28
  371.19095 16.0 24
//