ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000691
RECORD_TITLE: Galactose; LC-ESI-ITFT; MS2; HCD; CE 12 eV; [M+NH4]+
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$NAME: Galactose
CH$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$LINK: PUBCHEM CID:6036
CH$LINK: INCHIKEY WQZGKKKJIJFFOK-SVZMEOIVSA-N
CH$LINK: COMPTOX DTXSID0023088

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$MASS_SPECTROMETRY: COLLISION_ENERGY 12eV
AC$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 7.78 s

MS$FOCUSED_ION: PRECURSOR_M/Z 198.09722
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-01ot-2900000000-358281e9439d096e0a76
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  50.63937 213.794876 4
  54.725361 259.525909 5
  56.229771 273.392944 5
  57.700428 220.301498 4
  57.830029 327.62027 7
  58.676918 247.523193 5
  61.027969 407.047882 8
  63.030521 271.123077 5
  64.204048 231.047974 5
  64.414452 273.959991 6
  68.446831 214.654694 4
  69.253075 234.025909 5
  73.028397 455.692413 9
  73.641304 257.398773 5
  74.342247 231.143951 5
  83.876175 258.150818 5
  85.028427 8719.960938 175
  91.039017 12930.750977 260
  92.690628 264.617859 5
  96.044258 408.702484 8
  97.028488 7902.238281 159
  99.044006 854.30658 17
  100.70797 274.401123 6
  103.039131 1575.325195 32
  108.680908 274.864227 6
  109.028946 443.828674 9
  109.709129 416.916718 8
  115.0392 1223.841797 25
  115.885582 233.683426 5
  117.054047 588.725525 12
  127.039032 12509.208984 252
  144.065613 3058.728271 62
  145.049698 29293.511719 589
  162.076065 2999.56958 60
  163.060333 49663.273438 999
  166.782166 246.794205 5
  171.121078 275.984436 6
  175.875153 246.14325 5
  180.086746 8945.836914 180
  197.096954 1117.71228 22
  197.962784 318.752075 6
  198.097549 22813.46875 459
  201.089111 248.658081 5
  230.179718 253.8936 5
  244.357346 273.288879 5
  271.936981 282.799591 6
  283.581512 268.398315 5
//