ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000684
RECORD_TITLE: Leucine; LC-ESI-ITFT; MS2; CE 35.0 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$NAME: Leucine
CH$COMPOUND_CLASS: Natural Product; Amino acid
CH$FORMULA: C₆H₁₃NO₂
CH$EXACT_MASS: 131.09463
CH$SMILES: CC(C)CC(C(=O)O)N
CH$IUPAC: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
CH$LINK: PUBCHEM CID:857
CH$LINK: INCHIKEY ROHFNLRQFUQHCH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00859050

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$MASS_SPECTROMETRY: COLLISION_ENERGY 35.0eV
AC$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 1574.06 s

MS$FOCUSED_ION: PRECURSOR_M/Z 132.10191
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-9210000000-dad2c30020b4d935371f
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  69.070038 2113.271973 30
  74.803925 1758.244385 25
  74.810097 1451.161743 21
  77.061958 1424.616333 20
  77.449837 1459.539185 21
  86.094864 1758.112183 25
  86.096405 70468.414062 999
  105.834656 1578.152588 22
  128.17981 1525.976196 22
  132.101898 14390.928711 204
  137.849823 1551.79541 22
  156.175339 1484.240601 21
  162.071259 1675.015259 24
  174.013535 1488.055908 21
  178.189926 1614.581299 23
  183.997665 1474.542236 21
  217.561249 1739.261353 25
  252.423019 1451.47998 21
  276.126709 1603.312866 23
  299.215179 4009.702637 57
  299.226379 2276.399658 32
  299.236908 3818.54834 54
//