ACCESSION: MSBNK-RIKEN-PR308944
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-3

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 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 3.84
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 433.1351

PK$SPLASH: splash10-001i-1610900000-335394795c06dc859600
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  59.0132 20.0 9
  69.03641 28.0 13
  71.01031 17.0 8
  71.01361 16.0 8
  71.02065 20.0 9
  78.35796 16.0 8
  89.02251 200.0 95
  90.0302 16.0 8
  96.01632 20.0 9
  100.04531 24.0 11
  101.02081 81.0 38
  113.0185 16.0 8
  113.0264 20.0 9
  113.27401 18.0 9
  119.03801 103.0 49
  123.03819 35.0 17
  123.04612 60.0 28
  131.03304 36.0 17
  143.02243 16.0 8
  143.03702 138.0 65
  149.04218 30.0 14
  155.03062 84.0 40
  157.04295 24.0 11
  161.04013 39.0 18
  175.03864 17.0 8
  176.08911 23.0 11
  179.05449 737.0 348
  180.05573 83.0 39
  197.07701 19.0 9
  207.06396 43.0 20
  225.06836 40.0 19
  225.07814 145.0 69
  249.07256 21.0 10
  252.21643 18.0 9
  279.06772 47.0 22
  387.12781 35.0 17
  388.15018 25.0 12
  431.49567 21.0 10
  431.9082 16.0 8
  433.09668 36.0 17
  433.13507 2113.0 999
//