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: 131.09463
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.
  40.9 54455.5 1.0
  45.3 29703.0 1.0
  55.0 430694.0 5.0
  59.0 287129.0 3.0
  61.3 24752.5 1.0
  67.3 34653.5 1.0
  69.2 6252480.0 74.0
  71.3 103960.0 1.0
  72.2 84158.5 1.0
  72.9 356436.0 4.0
  79.1 49505.0 1.0
  83.2 153466.0 2.0
  86.2 8.4104E7 999.0
  87.2 19802.0 1.0
  97.1 856436.0 10.0
  100.0 217822.0 3.0
  114.2 84158.5 1.0
  115.1 1207920.0 14.0
  132.1 435644.0 5.0
//