MassBank Record: KO004254

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L-Valine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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

ACCESSION: KO004254
RECORD_TITLE: L-Valine; LC-ESI-QQ; MS2; CE:40 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 V001

CH$NAME: Val
CH$NAME: 2-Amino-3-methylbutyric acid
CH$NAME: L-Valine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H11NO2
CH$EXACT_MASS: 117.07898
CH$SMILES: CC(C)[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
CH$LINK: CAS 72-18-4
CH$LINK: CHEBI 16414
CH$LINK: CHEMPDB VAL
CH$LINK: COMPTOX DTXSID40883233
CH$LINK: INCHIKEY KZSNJWFQEVHDMF-BYPYZUCNSA-N
CH$LINK: KEGG C00183
CH$LINK: NIKKAJI J9.179K
CH$LINK: PUBCHEM SID:3483

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 40 V

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

PK$SPLASH: splash10-0a4i-9000000000-2d3ef213c39969d98d2f
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  15.5 29703.0 7.0
  39.2 89109.0 20.0
  42.3 103960.0 23.0
  43.2 89109.0 20.0
  44.1 103960.0 23.0
  45.1 153466.0 34.0
  53.3 163366.0 36.0
  55.2 4554460.0 999.0
  56.2 485149.0 106.0
  57.2 2148520.0 471.0
  59.1 262376.0 58.0
  61.7 24752.5 5.0
  70.1 14851.5 3.0
  72.1 1589110.0 349.0
  83.2 59406.0 13.0
  643.7 9901.0 2.0
//