ACCESSION: MSBNK-RIKEN-PR309136
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$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 775.4113

PK$SPLASH: splash10-004i-0000001900-811dbef19c4268723985
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  89.02201 23.0 9
  101.01614 20.0 7
  101.02602 18.0 7
  113.02488 32.0 12
  119.03809 20.0 7
  161.04012 55.0 20
  163.05922 19.0 7
  181.06117 17.0 6
  188.42754 19.0 7
  312.50888 34.0 13
  449.2764 16.0 6
  457.20239 24.0 9
  467.27194 16.0 6
  467.29874 54.0 20
  484.85361 23.0 9
  594.8078 19.0 7
  602.75311 33.0 12
  611.34674 40.0 15
  612.33545 16.0 6
  612.35571 16.0 6
  614.37482 20.0 7
  629.3606 166.0 62
  630.34326 37.0 14
  630.36462 69.0 26
  631.36865 49.0 18
  731.37421 30.0 11
  775.34802 17.0 6
  775.4126 2695.0 999
  775.47266 38.0 14
//