ACCESSION: MSBNK-RIKEN-PR309137
RECORD_TITLE: Hexsose + 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$NAME: Hexsose + Hexsose-deoxyHexose + C20H32
CH$COMPOUND_CLASS: Nicotianosides
CH$FORMULA: C₃₈H₆₄O₁₆
CH$EXACT_MASS: 776.914
CH$SMILES: OCC3OC(OCC(=CCCC(=CCCC(=CCCC(OC2OC(CO)C(OC1OC(C)C(O)C(O)C1(O))C(O)C2(O))(C=C)C)C)C)C)C(O)C(O)C3(O)
CH$IUPAC: InChI=1S/C38H64O16/c1-7-38(6,54-37-33(48)30(45)34(25(18-40)52-37)53-36-32(47)28(43)26(41)23(5)50-36)16-10-15-21(3)12-8-11-20(2)13-9-14-22(4)19-49-35-31(46)29(44)27(42)24(17-39)51-35/h7,11,14-15,23-37,39-48H,1,8-10,12-13,16-19H2,2-6H3
CH$LINK: INCHIKEY OEOWMDSFDQHCFJ-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 6.45
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 821.4156

PK$SPLASH: splash10-004i-0000001900-138a7732443e83aa7fa6
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  85.02998 19.0 13
  87.00757 17.0 12
  97.03178 18.0 12
  103.03549 17.0 12
  119.03378 36.0 25
  129.02036 20.0 14
  133.0085 27.0 19
  141.02089 16.0 11
  143.03555 21.0 14
  160.0312 20.0 14
  161.04611 24.0 16
  163.06519 18.0 12
  179.05858 20.0 14
  189.73181 18.0 12
  247.08067 31.0 21
  449.56732 19.0 13
  500.85626 20.0 14
  509.5206 25.0 17
  524.4101 16.0 11
  595.35596 25.0 17
  611.32367 61.0 42
  611.36255 17.0 12
  613.33344 18.0 12
  613.3598 16.0 11
  613.38013 17.0 12
  629.35132 171.0 117
  629.38916 36.0 25
  630.3233 17.0 12
  630.36188 40.0 27
  775.41125 1456.0 999
  775.47046 33.0 23
  775.51495 21.0 14
  776.39539 174.0 119
  776.41663 475.0 326
  777.36127 56.0 38
  777.41797 140.0 96
  778.41974 16.0 11
  778.43628 52.0 36
  821.41144 39.0 27
//