MassBank Record: KO003175



 L-Isoleucine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO003175
RECORD_TITLE: L-Isoleucine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID I008

CH$NAME: Ile CH$NAME: 2-Amino-3-methylvaleric acid CH$NAME: L-Isoleucine CH$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 SID:3697
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 132 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-05mo-9000000000-4b80020c8cb2cfef772b PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 30.300 79208.0 44 39.300 49505.0 28 40.900 1212872.5 674 43.100 158416.0 88 44.000 1797031.5 999 45.000 297030.0 165 55.300 267327.0 149 56.200 613862.0 341 57.300 1029704.0 572 57.900 198020.0 110 67.000 188119.0 105 67.900 143564.5 80 69.300 1504952.0 837 69.700 84158.5 47 84.300 9901.0 6 86.300 475248.0 264 97.900 153465.5 85 99.900 9901.0 6 //