ACCESSION: MSBNK-RIKEN-PR100904
RECORD_TITLE: D-(-)-Mannitol; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: D-(-)-Mannitol
CH$NAME: Mannite
CH$NAME: Cordycepic acid
CH$NAME: Manita
CH$NAME: Manicol
CH$NAME: Mannidex
CH$NAME: Osmosal
CH$NAME: Diosmol
CH$NAME: Isotol
CH$NAME: Mannigen
CH$NAME: Mannitolum
CH$NAME: Resectisol
CH$NAME: Manna sugar
CH$NAME: 1,2,3,4,5,6-Hexanehexol
CH$NAME: Osmitrol
CH$COMPOUND_CLASS: Alditol
CH$FORMULA: C₆H₁₄O₆
CH$EXACT_MASS: 182.07904
CH$SMILES: OCC([H])(O)C([H])(O)C([H])(O)C([H])(O)CO
CH$IUPAC: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1
CH$LINK: CAS 69-65-8
CH$LINK: CHEMSPIDER 6015
CH$LINK: KEGG C00392
CH$LINK: KNAPSACK C00001165
CH$LINK: PUBCHEM CID:6251
CH$LINK: INCHIKEY FBPFZTCFMRRESA-KVTDHHQDSA-N
CH$LINK: COMPTOX DTXSID1023235

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 181.07123
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0089-6900000000-061f88989a6ac71321e3
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.0155 33.68 160
  71.0150 118.9 563
  73.0307 18.58 88
  85.0297 22.88 108
  89.0247 55.43 263
  101.0247 99.26 470
  113.0245 12.66 60
  119.0359 16.47 78
  163.0605 26.29 125
  181.0712 210.9 999
//