ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000236
RECORD_TITLE: Mannitol; LC-ESI-ITFT; MS2; HCD; CE 20 eV; [M+H]+
DATE: 2016.01.19 (Created 2012.04.12)
AUTHORS: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
PUBLICATION: F. Rasche, K. Scheubert, F. Hufsky, T. Zichner, M. Kai, A. Svatos and S. Boecker. Identifying the unknowns by aligning fragmentation trees. Anal. Chem., 2012, 84, 3417-3426 doi:10.1021/ac300304u
COMMENT: Acquisition and generation of the data is financially supported by the Max-Planck-Society

CH$NAME: Mannitol
CH$COMPOUND_CLASS: Natural Product; Sugar
CH$FORMULA: C₆H₁₄O₆
CH$EXACT_MASS: 182.07904
CH$SMILES: C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1
CH$LINK: PUBCHEM CID:6251
CH$LINK: INCHIKEY FBPFZTCFMRRESA-KVTDHHQDSA-N
CH$LINK: COMPTOX DTXSID1023235

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 7500
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE 4.5 kV
AC$MASS_SPECTROMETRY: TUBE_LENS_VOLTAGE 140 V
AC$MASS_SPECTROMETRY: AUTOMATIC_GAIN_CONTROL 3.0E5
AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 275 C
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 39 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20eV
AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 20.51 s

MS$FOCUSED_ION: PRECURSOR_M/Z 183.08632
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00kb-1900000000-0765563624accf132d03
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  50.774963 1274.092407 8
  52.647579 1252.575806 8
  59.483627 1240.940918 8
  59.843544 1343.162598 8
  66.896797 1281.887085 8
  67.28286 1234.474243 8
  67.931259 1304.072632 8
  69.033195 22607.015625 141
  72.091232 1477.26123 9
  74.1633 1310.072876 8
  81.033165 1524.069092 10
  83.048805 14789.625 92
  85.028275 8940.47168 56
  87.04393 5140.594238 32
  99.043701 15621.504883 98
  102.862816 1340.373901 8
  103.038513 3986.841553 25
  111.043724 32723.720703 205
  117.054459 3280.606445 21
  121.531738 1656.02356 10
  129.054199 60280.8125 377
  134.845123 1368.810791 9
  147.064819 159790.140625 999
  147.806885 1226.743774 8
  150.421661 1619.782715 10
  161.940842 1367.864502 9
  162.581711 1601.613892 10
  165.075256 76112.328125 476
  168.398193 1595.145264 10
  183.086304 17764.361328 111
  195.512375 1531.250122 10
  206.401428 1342.675415 8
  284.134857 1640.158936 10
//