ACCESSION: MSBNK-Keio_Univ-KO000244
RECORD_TITLE: N-Acetyl-L-Leucine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-001i-0900000000-fdb9099645f68121fb32
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  35.200 202970.5 1
  43.200 34653.5 1
  58.100 1188120.0 2
  58.800 54455.5 1
  73.700 64356.5 1
  78.400 29703.0 1
  82.200 1524754.0 3
  84.300 326733.0 1
  84.800 153465.5 1
  88.900 14851.5 1
  89.600 24752.5 1
  99.100 79208.0 1
  100.300 24752.5 1
  104.200 341584.5 1
  110.200 257426.0 1
  112.000 871288.0 2
  113.100 128713.0 1
  126.300 99010.0 1
  128.100 11227734.0 24
  128.600 900991.0 2
  130.100 476079684.0 999
  131.500 14851.5 1
  154.100 232673.5 1
  172.300 42351527.5 89
//