ACCESSION: MSBNK-RIKEN-PR100483
RECORD_TITLE: L-Iditol; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, 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$NAME: L-Iditol
CH$NAME: (2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CH$COMPOUND_CLASS: Alditol
CH$FORMULA: C₆H₁₄O₆
CH$EXACT_MASS: 182.07904
CH$SMILES: OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
CH$IUPAC: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1
CH$LINK: CAS 488-45-9
CH$LINK: KAPPAVIEW KPC00705
CH$LINK: KEGG C01507
CH$LINK: PUBCHEM CID:5460044
CH$LINK: INCHIKEY FBPFZTCFMRRESA-UNTFVMJOSA-N

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$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
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$SPLASH: splash10-0089-5900000000-4fcc782a5033639b823b
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  59.0149 36.23 124
  71.0150 103.5 353
  73.0309 49.1 167
  89.0242 38.47 131
  101.0249 76.99 263
  181.0712 293 999
//