ACCESSION: MSBNK-Keio_Univ-KO002338
RECORD_TITLE: N-Acetyl-L-Leucine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0adi-0900000000-cedccfd459609718718d
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  68.900 14851.5 2
  74.200 465347.0 68
  75.100 19802.0 3
  78.000 1074258.5 156
  80.900 64356.5 9
  83.200 39604.0 6
  85.100 24752.5 4
  86.100 391089.5 57
  87.200 24752.5 4
  93.300 19802.0 3
  96.100 306931.0 45
  99.000 44554.5 6
  99.200 29703.0 4
  105.700 79208.0 12
  110.300 24752.5 4
  112.800 89109.0 13
  114.000 1846536.5 268
  121.000 163366.5 24
  124.500 14851.5 2
  128.200 3539607.5 514
  132.100 1564358.0 227
  138.000 59406.0 9
  139.200 603961.0 88
  142.400 44554.5 6
  156.300 2400992.5 349
  157.100 5643570.0 820
  174.200 6876244.5 999
//