MassBank Record: KO003174



 L-Isoleucine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO003174
RECORD_TITLE: L-Isoleucine; LC-ESI-QQ; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 132 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014r-9000000000-23ab8ed06fcf2a11b659 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 30.100 84158.5 9 41.000 841585.0 88 43.000 79208.0 8 44.100 1693071.0 177 45.100 212871.5 22 55.200 405941.0 43 56.100 123762.5 13 57.200 564357.0 59 58.100 336634.0 35 59.100 257426.0 27 67.000 316832.0 33 68.000 94059.5 10 69.300 9534663.0 999 73.000 292079.5 31 86.200 8039612.0 842 97.100 79208.0 8 98.000 1158417.0 121 99.900 39604.0 4 115.100 64356.5 7 //