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MassBank Record: KO003592

Norvaline; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

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

ACCESSION: KO003592
RECORD_TITLE: Norvaline; 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 N009

CH$NAME: Norvaline
CH$NAME: L-2-Aminovaleric acid
CH$NAME: L-Norvaline
CH$NAME: (S)-2-Aminopentanoic acid
CH$NAME: L-2-Aminopentanoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H11NO2
CH$EXACT_MASS: 117.07898
CH$SMILES: CCC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
CH$LINK: CAS 6600-40-4
CH$LINK: CHEBI 18314
CH$LINK: KEGG C01826
CH$LINK: NIKKAJI J9.213D
CH$LINK: PUBCHEM SID:4949
CH$LINK: INCHIKEY SNDPXSYFESPGGJ-BYPYZUCNSA-N

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$FOCUSED_ION: PRECURSOR_M/Z 118
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00xr-8900000000-a018bb35506cefdb80bd
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  36.100 975248.5 8
  44.400 14851.5 1
  46.200 420792.5 3
  49.400 54455.5 1
  50.100 24297054.0 192
  55.200 64356.5 1
  59.100 64356.5 1
  64.000 133663.5 1
  67.800 188119.0 1
  71.500 1767328.5 14
  72.100 126128839.0 999
  82.100 480198.5 4
  83.200 1707922.5 14
  85.000 19802.0 1
  86.000 138614.0 1
  89.700 19802.0 1
  100.000 1584160.0 13
  101.000 36079244.0 286
  117.600 5767332.5 46
  118.100 123638737.5 979
  136.100 79208.0 1
//

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