ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000286
RECORD_TITLE: Mannose; LC-ESI-ITFT; MS2; CE 15 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$NAME: Mannose
CH$COMPOUND_CLASS: Natural Product; Sugar
CH$FORMULA: C₆H₁₂O₆
CH$EXACT_MASS: 180.06339
CH$SMILES: C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O
CH$IUPAC: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1
CH$LINK: PUBCHEM CID:18950
CH$LINK: INCHIKEY WQZGKKKJIJFFOK-QTVWNMPRSA-N
CH$LINK: COMPTOX DTXSID5040463

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 CID
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15eV
AC$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 16.57 s

MS$FOCUSED_ION: PRECURSOR_M/Z 181.07067
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03ea-0900000000-9fb0e8db39598c7a269b
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  51.221706 232.641129 20
  51.396645 247.69162 21
  53.316387 280.034424 24
  55.547714 263.510925 23
  58.081783 230.882248 20
  58.449509 215.646515 19
  58.928089 216.205505 19
  63.211128 203.326065 18
  70.481194 236.560989 20
  85.028221 1875.779175 162
  90.586609 257.739807 22
  91.326172 257.011139 22
  97.028221 537.404297 46
  99.043335 325.424561 28
  99.681633 224.97493 19
  106.674271 290.518829 25
  107.085617 1004.335876 87
  109.10186 265.074829 23
  109.707436 279.588837 24
  111.044212 531.430725 46
  121.101089 1048.234741 91
  123.041138 760.064087 66
  125.059418 626.11554 54
  127.038879 3822.10083 330
  128.041489 643.317871 56
  131.641891 313.865295 27
  135.116516 3404.845947 294
  137.059891 389.65918 34
  139.075317 999.818542 86
  144.065277 1473.991455 127
  145.049454 8602.066406 743
  146.053009 1088.143799 94
  149.023117 3621.800537 313
  153.054581 2280.368896 197
  158.340454 249.65387 22
  162.076004 10868.364258 939
  163.039001 7491.728027 647
  164.063004 321.638336 28
  180.101883 1904.505737 165
  181.049332 11561.445312 999
  186.169128 301.457458 26
  205.427002 241.013657 21
  226.161499 271.210876 23
  241.951538 253.911789 22
  257.742157 241.461151 21
  286.238312 264.324707 23
//