MassBank Record: PR030010



 L-Isoleucine; CE-ESI-TOF; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR030010
RECORD_TITLE: L-Isoleucine; CE-ESI-TOF; MS; [M+H]+
DATE: 2016.01.19 (2007.05.08, 2011.05.06)
AUTHORS: Oikawa APlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: L-Isoleucine CH$NAME: 2-Amino-3-methylvaleric acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C6H13NO2 CH$EXACT_MASS: 131.09463 CH$SMILES: CC[C@H](C)[C@H](N)C(O)=O CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 CH$LINK: CAS 73-32-5 CH$LINK: CHEBI 17191 CH$LINK: CHEMPDB ILE CH$LINK: KEGG C00407 CH$LINK: NIKKAJI J2.818E CH$LINK: PUBCHEM 3697 CH$LINK: INCHIKEY AGPKZVBTJJNPAG-WHFBIAKZSA-N CH$LINK: COMPTOX DTXSID1047441
AC$INSTRUMENT: CE-system connected to 6210 Time-of-Flight MS, Agilent AC$INSTRUMENT_TYPE: CE-ESI-TOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: DRY_GAS_FLOW 7 L/min AC$MASS_SPECTROMETRY: DRY_GAS_TEMP 300 C AC$MASS_SPECTROMETRY: FRAGMENT_VOLTAGE 110 V AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: NEBULIZER 0/10/10 psig AC$MASS_SPECTROMETRY: OCTPOLE_VOLTAGE 160 V AC$MASS_SPECTROMETRY: SCANNING_CYCLE 1.5 cycle/sec AC$MASS_SPECTROMETRY: SCANNING_RANGE m/z 50-1000 AC$MASS_SPECTROMETRY: SKIMMER_VOLTAGE 50 V AC$CHROMATOGRAPHY: ANALYTICAL_TIME 30 min AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 4000 V AC$CHROMATOGRAPHY: COLUMN_NAME Fused sillica capillary id=50 um L=100 cm (HMT Inc., Tsuruoka, Japan) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 20 C AC$CHROMATOGRAPHY: FLOW_RATE 10 uL/min AC$CHROMATOGRAPHY: INTERNAL_STANDARD 1. 200 uM Methionine sulfone, 2. 200 uM 3-Aminopyrrolidine AC$CHROMATOGRAPHY: INTERNAL_STANDARD_MT 1. 16.91 min, 2. 6.44 min AC$CHROMATOGRAPHY: MIGRATION_TIME 14.63 min AC$CHROMATOGRAPHY: PRECONDITIONING 4 min AC$CHROMATOGRAPHY: RUNNING_BUFFER 1 M Formic acid AC$CHROMATOGRAPHY: RUNNING_VOLTAGE 30 kV AC$CHROMATOGRAPHY: SAMPLE_INJECTION 15 sec 50 mbar AC$CHROMATOGRAPHY: SHEATH_LIQUID Methanol-water (50% v/v) containing 0.5 uM reserpine AC$CHROMATOGRAPHY: TIME_PROGRAM 0/0.25/1 min AC$CHROMATOGRAPHY: WASHING_BUFFER 1 M Formic acid
MS$FOCUSED_ION: ION_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE Analyst QS 1.1
PK$SPLASH: splash10-001i-0900000000-720554d58264a9cfdb67 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 132.1004 306236.0 999 //

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