MassBank Record: KO003598

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Norleucine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO003598
RECORD_TITLE: Norleucine; 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 N014

CH$NAME: Norleucine
CH$NAME: L-Aminohexanoate
CH$NAME: L-Norleucine
CH$NAME: L-Aminohexanoic acid
CH$NAME: L-2-Aminohexanoate
CH$NAME: (S)-2-Aminohexanoic acid
CH$NAME: L-2-Aminohexanoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H13NO2
CH$EXACT_MASS: 131.09462999999999510691850446164608001708984375
CH$SMILES: CCCC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
CH$LINK: CAS 327-57-1
CH$LINK: CHEBI 18347
CH$LINK: CHEMPDB NLE
CH$LINK: COMPTOX DTXSID70883362
CH$LINK: INCHIKEY LRQKBLKVPFOOQJ-YFKPBYRVSA-N
CH$LINK: KEGG C01933
CH$LINK: NIKKAJI J9.189H
CH$LINK: PUBCHEM SID:5038

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$FOCUSED_ION: PRECURSOR_M/Z 132
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-9000000000-93d53170f5b18b6e157c
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  40.900 54455.5 1
  45.300 29703.0 1
  55.000 430693.5 5
  59.000 287129.0 3
  61.300 24752.5 1
  67.300 34653.5 1
  69.200 6252481.5 74
  71.300 103960.5 1
  72.200 84158.5 1
  72.900 356436.0 4
  79.100 49505.0 1
  83.200 153465.5 2
  86.200 84104044.5 999
  87.200 19802.0 1
  97.100 856436.5 10
  100.000 217822.0 3
  114.200 84158.5 1
  115.100 1207922.0 14
  132.100 435644.0 5
//