MassBank Record: KO001176



 L-Isoleucine; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001176
RECORD_TITLE: L-Isoleucine; LC-ESI-QQ; MS2; CE:20 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 NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 130 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-0900000000-233a9862f616afea2d17 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 45.000 59406.0 1 58.000 24752.5 1 72.500 19802.0 1 74.100 54455.5 1 82.100 252475.5 6 84.200 351485.5 8 87.300 34653.5 1 112.900 24752.5 1 114.500 14851.5 1 128.300 29703.0 1 129.300 118812.0 3 130.000 42698062.5 999 //