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MassBank Record: KO001508

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: KO001508
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: (S)-2-Aminopentanoic acid
CH$NAME: L-2-Aminopentanoic acid
CH$NAME: L-2-Aminovaleric acid
CH$NAME: L-Norvaline
CH$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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 116
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0900000000-4e82e4f432ac9f12cbcb
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  45.100 89109.0 3
  59.000 168317.0 6
  68.000 227723.0 8
  70.000 594060.0 21
  71.700 64356.5 2
  98.400 74257.5 3
  99.000 133663.5 5
  114.400 54455.5 2
  116.000 27762404.0 999
//

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