ACCESSION: MSBNK-Keio_Univ-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
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 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
//