ACCESSION: MSBNK-RIKEN-PR309140
RECORD_TITLE: Hexsose-deoxyHexose + Hexsose-deoxyHexose + C20H32; 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$NAME: Hexsose-deoxyHexose + Hexsose-deoxyHexose + C20H32
CH$COMPOUND_CLASS: Nicotianosides
CH$FORMULA: C₄₄H₇₄O₂₀
CH$EXACT_MASS: 923.056
CH$SMILES: OCC4OC(OC(C=C)(C)CCC=C(C)CCC=C(C)CCC=C(C)COC2OC(COC1OC(C)C(O)C(O)C1(O))C(O)C(O)C2(O))C(O)C(O)C4(OC3OC(C)C(O)C(O)C3(O))
CH$IUPAC: InChI=1S/C44H74O20/c1-8-44(7,64-43-38(56)34(52)39(26(18-45)61-43)63-42-37(55)32(50)29(47)25(6)60-42)17-11-16-22(3)13-9-12-21(2)14-10-15-23(4)19-57-41-36(54)33(51)30(48)27(62-41)20-58-40-35(53)31(49)28(46)24(5)59-40/h8,12,15-16,24-43,45-56H,1,9-11,13-14,17-20H2,2-7H3
CH$LINK: INCHIKEY VWZHZYXUGKPPIX-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 6.32
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 921.4767

PK$SPLASH: splash10-00di-0000001209-a58e18e455e077cfb650
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  125.02843 16.0 128
  519.29376 18.0 144
  629.34729 21.0 168
  775.41028 32.0 256
  776.39746 16.0 128
  822.95374 17.0 136
  921.44391 60.0 480
  921.48151 125.0 999
//