ACCESSION: MSBNK-IPB_Halle-PB000391
RECORD_TITLE: Valine; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 246
COMMENT: CONFIDENCE confident structure

CH$NAME: Valine
CH$NAME: 2-amino-3-methylbutanoic acid
CH$COMPOUND_CLASS: Natural Product; amino acid
CH$FORMULA: C₅H₁₁NO₂
CH$EXACT_MASS: 117.07898
CH$SMILES: CC(C)C(C(=O)O)N
CH$IUPAC: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
CH$LINK: INCHIKEY KZSNJWFQEVHDMF-UHFFFAOYSA-N
CH$LINK: KEGG C00183
CH$LINK: PUBCHEM CID:1182
CH$LINK: COMPTOX DTXSID70859522

AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-9000000000-b36441ffab237837721c
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  37.007 53.489 4
  38.013 57.604 4
  39.024 2260.533 225
  41.040 908.492 89
  42.035 6719.881 670
  43.019 666.557 65
  44.051 668.203 65
  44.997 500.329 49
  45.035 1204.740 119
  53.042 1231.896 122
  55.057 5221.363 521
  56.052 10000.000 999
  57.060 9470.046 946
  58.067 236.998 22
  59.051 334.101 32
  69.034 25.510 1
  72.084 315.997 30
//