ACCESSION: MSBNK-RIKEN_ReSpect-PT211960
RECORD_TITLE: Manna sugar, Cordycepic acid, Manicol, Resectisol, 1,2,3,4,5,6-Hexanehexol, Diosmol, Mannidex, (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol, Mannigen, Mannitolum, Osmitrol, Mannite, Isotol, Osmosal, Manita, D-(-)-Mannitol; LC-ESI-QTOF; MS2
DATE: 2008.07.29
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Manna sugar
CH$NAME: Cordycepic acid
CH$NAME: Manicol
CH$NAME: Resectisol
CH$NAME: 1,2,3,4,5,6-Hexanehexol
CH$NAME: Diosmol
CH$NAME: Mannidex
CH$NAME: (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CH$NAME: Mannigen
CH$NAME: Mannitolum
CH$NAME: Osmitrol
CH$NAME: Mannite
CH$NAME: Isotol
CH$NAME: Osmosal
CH$NAME: Manita
CH$NAME: D-(-)-Mannitol
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Monosaccharide
CH$FORMULA: C₆H₁₄O₆
CH$EXACT_MASS: 182.172
CH$SMILES: C(C(C(C(C(CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2
CH$LINK: CAS 69-65-8
CH$LINK: INCHIKEY FBPFZTCFMRRESA-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

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

PK$SPLASH: splash10-0089-6900000000-061f88989a6ac71321e3
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.0155 33.68 160
  71.015 118.9 563
  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
//