ACCESSION: MSBNK-RIKEN_ReSpect-PT100520
RECORD_TITLE: (2S)-2-amino-4-methylpentanoic acid, (S)-2-Amino-4-methylpentanoic acid, L-alpha-Aminoisocaproic acid, L-Leu, L-Leucine, (Cell Culture Reagent, Crystalline), L-2-Amino-4-methylvaleric Acid; LC-ESI-QTOF; MS2
DATE: 2008.07.24
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$NAME: (2S)-2-amino-4-methylpentanoic acid
CH$NAME: (S)-2-Amino-4-methylpentanoic acid
CH$NAME: L-alpha-Aminoisocaproic acid
CH$NAME: L-Leu
CH$NAME: L-Leucine, (Cell Culture Reagent, Crystalline)
CH$NAME: L-2-Amino-4-methylvaleric Acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Leucine
CH$FORMULA: C₆H₁₃NO₂
CH$EXACT_MASS: 131.175
CH$SMILES: CC(C)CC(C(=O)O)N
CH$IUPAC: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
CH$LINK: CAS 61-90-5
CH$LINK: INCHIKEY ROHFNLRQFUQHCH-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 132.10242

PK$SPLASH: splash10-001i-0900000000-90fab591d1f6d6318002
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  111.0182 861.3 364
  112.0163 184.4 78
  131.5313 567.2 239
  132.1007 2366.0 999
//