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MassBank Record: PT202900

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

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

ACCESSION: PT202900
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: 2008.07.28
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 NEGATIVE
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 116.07117

PK$SPLASH: splash10-014i-0900000000-ffb286a8ae38a0a3e6d2
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  116.0712 110.6 999
//

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