ACCESSION: MSBNK-Keio_Univ-KO000246
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 172
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-5900000000-7b9d62f34c7b6fc2ae4e
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  35.200 123762.5 15
  38.900 54455.5 6
  41.200 737624.5 88
  42.000 326733.0 39
  43.200 178218.0 21
  44.700 79208.0 9
  57.000 34653.5 4
  58.300 1405942.0 168
  59.100 49505.0 6
  65.900 564357.0 67
  68.300 79208.0 9
  68.900 49505.0 6
  69.800 14851.5 2
  71.800 64356.5 8
  78.800 54455.5 6
  79.300 64356.5 8
  82.000 1069308.0 128
  84.200 301980.5 36
  84.600 64356.5 8
  98.800 64356.5 8
  112.000 79208.0 9
  113.000 99010.0 12
  130.100 8376246.0 999
//