ACCESSION: MSBNK-IPB_Halle-PB000390
RECORD_TITLE: Valine; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-9000000000-4ea48e5cb13221409784
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  39.023 412.006 40
  41.040 137.650 12
  42.035 606.447 59
  43.019 62.611 5
  44.051 221.184 21
  45.036 456.369 44
  53.042 578.759 56
  55.057 10000.000 999
  56.052 1386.883 137
  57.060 5040.194 503
  58.067 29.732 1
  59.052 567.275 55
  72.082 1830.824 182
//