MassBank Record: MSBNK-MPI_for_Chemical_Ecology-CE000620
ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000620
RECORD_TITLE: Isoleucine; 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$NAME: Isoleucine
CH$COMPOUND_CLASS: Natural Product; Amino acid
CH$FORMULA: C6H13NO2
CH$EXACT_MASS: 131.09463
CH$SMILES: CCC(C)C(C(=O)O)N
CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
CH$LINK: PUBCHEM
CID:791
CH$LINK: INCHIKEY
AGPKZVBTJJNPAG-UHFFFAOYSA-N
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$CHROMATOGRAPHY: RETENTION_TIME 34.9065 s
MS$FOCUSED_ION: PRECURSOR_M/Z 132.10191
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-1900000000-99f9d7387d2d9e3ec421
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
86.096611 7128301.5 181
132.090332 158168.0 4
132.091461 167899.078125 4
132.092621 188501.390625 5
132.093719 186877.46875 5
132.094955 266974.84375 7
132.095993 205849.84375 5
132.097214 315544.5625 8
132.098373 304857.34375 8
132.102448 39451176.0 999
132.106232 183117.515625 5
132.107483 292739.78125 7
132.108673 312842.65625 8
132.109695 201342.046875 5
132.110977 235460.875 6
132.112091 200232.234375 5
132.113235 174510.609375 4
132.11557 163390.984375 4
//