MassBank Record: KO003599

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Norleucine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

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

ACCESSION: KO003599
RECORD_TITLE: Norleucine; 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 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 30 V

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

PK$SPLASH: splash10-00kr-9000000000-91abd9e20ea48e2947d8
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  30.300 123762.5 11
  41.200 574258.0 50
  43.100 495050.0 43
  44.300 59406.0 5
  55.200 569307.5 50
  56.900 44554.5 4
  59.100 168317.0 15
  67.200 138614.0 12
  69.100 6212877.5 543
  72.700 74257.5 6
  79.900 44554.5 4
  82.800 44554.5 4
  86.200 11440605.5 999
  97.300 69307.0 6
  100.200 59406.0 5
  115.000 99010.0 9
//