ACCESSION: MSBNK-Keio_Univ-KO002340
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

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

PK$SPLASH: splash10-000i-9100000000-ba88448ef117528982de
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  43.200 222772.5 59
  44.100 94059.5 25
  55.000 173267.5 46
  57.100 64356.5 17
  66.900 19802.0 5
  69.000 500000.5 131
  71.000 84158.5 22
  73.000 34653.5 9
  74.100 207921.0 55
  75.200 9901.0 3
  79.300 64356.5 17
  80.600 79208.0 21
  83.200 113861.5 30
  86.200 3801984.0 999
  91.300 59406.0 16
  93.000 133663.5 35
  95.400 128713.0 34
  96.300 49505.0 13
  97.300 128713.0 34
  98.800 79208.0 21
  100.000 29703.0 8
  111.100 44554.5 12
  111.600 29703.0 8
  114.300 356436.0 94
  117.700 49505.0 13
  118.500 19802.0 5
  121.300 123762.5 33
  130.000 29703.0 8
  132.100 74257.5 20
  139.100 49505.0 13
  158.400 44554.5 12
  174.500 34653.5 9
//