ACCESSION: MSBNK-Keio_Univ-KO002339
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

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

PK$SPLASH: splash10-000i-9600000000-065fa320d009e309b319
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  66.800 39604.0 6
  69.300 400990.5 63
  71.300 108911.0 17
  72.100 59406.0 9
  73.700 212871.5 33
  75.300 64356.5 10
  79.300 54455.5 9
  81.200 173267.5 27
  82.300 24752.5 4
  83.200 237624.0 37
  85.000 49505.0 8
  86.200 6371293.5 999
  87.000 29703.0 5
  88.900 14851.5 2
  93.200 89109.0 14
  95.200 118812.0 19
  95.800 79208.0 12
  97.100 470297.5 74
  98.100 29703.0 5
  99.100 103960.5 16
  100.900 39604.0 6
  109.000 49505.0 8
  111.100 331683.5 52
  113.300 19802.0 3
  114.000 1084159.5 170
  114.800 49505.0 8
  121.200 252475.5 40
  128.300 1039605.0 163
  131.800 1301981.5 204
  139.100 643565.0 101
  142.100 49505.0 8
  157.100 519802.5 82
  174.400 485149.0 76
//