ACCESSION: MSBNK-RIKEN_ReSpect-PT102900
RECORD_TITLE: Val, L-alpha-Aminoisovalerianic Acid, L-2-Amino-3-methylbutanoic acid, L-Valine, (S)-alpha-Aminoisovaleric acid, (2S)-2-amino-3-methylbutanoic acid; LC-ESI-QTOF; MS2
DATE: 2008.07.25
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Val
CH$NAME: L-alpha-Aminoisovalerianic Acid
CH$NAME: L-2-Amino-3-methylbutanoic acid
CH$NAME: L-Valine
CH$NAME: (S)-alpha-Aminoisovaleric acid
CH$NAME: (2S)-2-amino-3-methylbutanoic acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Valine
CH$FORMULA: C₅H₁₁NO₂
CH$EXACT_MASS: 117.148
CH$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: CAS 72-18-4
CH$LINK: INCHIKEY KZSNJWFQEVHDMF-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 118.08677

PK$SPLASH: splash10-00di-9000000000-430332b13b8c6368136b
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  55.0552 21.99 21
  72.0809 1035.0 999
  118.0868 81.11 78
//