MassBank Record: KO003596

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Norvaline; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

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

ACCESSION: KO003596
RECORD_TITLE: Norvaline; LC-ESI-QQ; MS2; CE:50 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: 117.078980000000001382431946694850921630859375
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$LINK: INCHIKEY SNDPXSYFESPGGJ-BYPYZUCNSA-N
CH$LINK: KEGG C01826
CH$LINK: NIKKAJI J9.213D
CH$LINK: PUBCHEM SID:4949

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 50 V

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

PK$SPLASH: splash10-0006-9000000000-a96a85910f51c12a4199
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  29.000 39604.0 151
  30.100 148515.0 565
  39.200 79208.0 302
  42.100 148515.0 565
  43.000 262376.5 999
  44.000 128713.0 490
  44.800 44554.5 170
  55.300 163366.5 622
  57.900 19802.0 75
  64.600 24752.5 94
  72.100 54455.5 207
  72.300 24752.5 94
//