MassBank Record: CE000236

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Mannitol; LC-ESI-ITFT; MS2; HCD; CE 20 eV; [M+H]+
Mass Spectrum
Chemical Structure
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metabolomics-usi visualisation

ACCESSION: CE000236
RECORD_TITLE: Mannitol; LC-ESI-ITFT; MS2; HCD; CE 20 eV; [M+H]+
DATE: 2016.01.19 (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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD HCD AC$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 CH3CN(0.1%HCOOH)/ H2O(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 //