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MassBank Record: KO003594

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

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

ACCESSION: KO003594
RECORD_TITLE: Norvaline; 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 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 30 V

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

PK$SPLASH: splash10-00di-9000000000-376f2fb607142668c579
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  30.200 301980.5 18
  41.200 64356.5 4
  43.000 143564.5 9
  44.100 79208.0 5
  44.400 39604.0 2
  46.200 69307.0 4
  49.100 9901.0 1
  53.300 29703.0 2
  55.200 2252477.5 135
  58.200 89109.0 5
  59.000 247525.0 15
  61.500 9901.0 1
  72.100 16643581.0 999
  83.200 925743.5 56
  86.100 29703.0 2
  99.200 14851.5 1
  100.400 34653.5 2
  101.300 198020.0 12
  118.000 34653.5 2
//

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