ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000690
RECORD_TITLE: Leucine; LC-ESI-ITFT; MS2; CE 10.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0eV
AC$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 1533.94 s

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

PK$SPLASH: splash10-001i-3900000000-065a2b56e0115c2fa6ec
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  58.235397 1423.198364 4
  60.740112 1673.590698 5
  74.806709 2396.427246 7
  86.09481 5139.259277 15
  86.096375 147257.90625 430
  96.358635 1425.080322 4
  110.596451 1537.141846 4
  125.901207 1438.067749 4
  132.09108 2786.29834 8
  132.093124 2074.498291 6
  132.094406 1580.797607 5
  132.095444 1828.437866 5
  132.096619 2067.901611 6
  132.097824 2641.959717 8
  132.101929 342016.5625 999
  132.105896 1522.212769 4
  148.679947 1620.175293 5
  149.620499 1546.841431 5
  167.764465 1579.697876 5
  234.689636 1499.582642 4
  277.612366 1527.404419 4
  291.588989 1522.796265 4
  297.376251 1450.068726 4
  299.205261 4086.960693 12
  299.225098 6617.265625 19
//