ACCESSION: MSBNK-Keio_Univ-KO002341
RECORD_TITLE: N-Acetyl-L-Leucine; 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 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 40 V

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

PK$SPLASH: splash10-000f-9000000000-20376a815d3377cfbd83
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  41.100 54455.5 106
  43.000 282178.5 548
  44.000 237624.0 461
  55.300 178218.0 346
  57.100 59406.0 115
  59.200 24752.5 48
  67.300 44554.5 86
  69.200 321782.5 624
  73.600 29703.0 58
  77.000 54455.5 106
  79.100 59406.0 115
  80.800 54455.5 106
  83.300 49505.0 96
  86.200 514852.0 999
  90.900 64356.5 125
  92.100 29703.0 58
  92.800 59406.0 115
  95.400 44554.5 86
  105.700 19802.0 38
  117.000 49505.0 96
  118.000 29703.0 58
  144.200 54455.5 106
//