MassBank Record: KO000245



 N-Acetyl-L-Leucine; 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: KO000245
RECORD_TITLE: N-Acetyl-L-Leucine; 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 A145

CH$NAME: N-Acetylleucine CH$NAME: N-Acetyl-L-Leucine CH$COMPOUND_CLASS: N/A CH$FORMULA: C8H15NO3 CH$EXACT_MASS: 173.10519 CH$SMILES: CC(C)C[C@H](NC(C)=O)C(O)=O CH$IUPAC: InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 CH$LINK: CAS 1188-21-2 CH$LINK: CHEBI 17786 CH$LINK: KEGG C02710 CH$LINK: NIKKAJI J23.189D CH$LINK: PUBCHEM SID:5673
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 172 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-0900000000-a148fb266810cd2b9b3e PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 35.000 178218.0 1 40.400 44554.5 1 41.300 485149.0 3 42.000 163366.5 1 43.200 247525.0 2 45.300 34653.5 1 57.200 29703.0 1 58.300 2415844.0 17 66.100 297030.0 2 69.400 24752.5 1 73.400 59406.0 1 73.900 89109.0 1 79.200 24752.5 1 82.400 3396043.0 24 84.500 1262377.5 9 85.300 178218.0 1 94.100 34653.5 1 99.100 198020.0 1 100.400 14851.5 1 103.600 29703.0 1 110.300 292079.5 2 112.300 396040.0 3 112.900 465347.0 3 126.300 188119.0 1 128.000 1321783.5 10 129.300 391089.5 3 130.000 138901129.0 999 154.100 64356.5 1 172.300 153465.5 1 //