ACCESSION: MSBNK-RIKEN-PR308942
RECORD_TITLE: Pentose-Hexose + C5H9; 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$NAME: Pentose-Hexose + C5H9
CH$COMPOUND_CLASS: Terpene glycosides
CH$FORMULA: C₁₆H₂₈O₁₀
CH$EXACT_MASS: 380.39
CH$SMILES: OC2COC(OCC1OC(OCC=C(C)C)C(O)C(O)C1(O))C(O)C2(O)
CH$IUPAC: InChI=1S/C16H28O10/c1-7(2)3-4-23-16-14(22)12(20)11(19)9(26-16)6-25-15-13(21)10(18)8(17)5-24-15/h3,8-22H,4-6H2,1-2H3
CH$LINK: INCHIKEY NYSQQJIJJJAWCE-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 3.22
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 425.1653

PK$SPLASH: splash10-004i-1419100000-106b32e440e461557a45
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  59.01735 22.0 49
  71.01263 26.0 57
  89.02039 21.0 46
  101.02118 36.0 80
  113.02273 16.0 35
  119.03504 54.0 119
  143.03032 18.0 40
  149.03705 20.0 44
  149.0461 81.0 179
  179.0507 20.0 44
  179.05751 33.0 73
  247.11478 48.0 106
  272.07617 16.0 35
  379.15945 452.0 999
  380.14667 19.0 42
  380.16556 88.0 194
  425.16263 73.0 161
//