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MassBank Record: KO003593

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

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

ACCESSION: KO003593
RECORD_TITLE: Norvaline; 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 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 20 V

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

PK$SPLASH: splash10-00di-9000000000-d40d2fdb101f11e267b5
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  30.000 79208.0 1
  36.300 34653.5 1
  44.000 44554.5 1
  45.700 287129.0 3
  49.800 123762.5 1
  55.200 1826734.5 17
  57.800 29703.0 1
  59.100 495050.0 5
  71.500 980199.0 9
  72.000 106495156.0 999
  73.400 84158.5 1
  83.000 4663371.0 44
  85.900 59406.0 1
  90.200 69307.0 1
  99.900 188119.0 2
  101.200 2707923.5 25
  118.300 1049506.0 10
//

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