ACCESSION: MSBNK-Keio_Univ-KO002342
RECORD_TITLE: N-Acetyl-L-Leucine; LC-ESI-QQ; MS2; CE:50 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
CH$LINK: INCHIKEY WXNXCEHXYPACJF-ZETCQYMHSA-N
CH$LINK: COMPTOX DTXSID6045870

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 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 174
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9000000000-dcb83ed9d2b4eb878bc0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  43.100 212871.5 999
  44.100 118812.0 558
  54.700 118812.0 558
  68.100 54455.5 256
  69.100 29703.0 139
  76.800 34653.5 163
  86.200 24752.5 116
  91.400 24752.5 116
//