MassBank Record: PT200520

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(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

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

ACCESSION: PT200520
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: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.
COMMENT: Build 1 2009/06/24

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$EXACT_MASS: 131.17500000000001136868377216160297393798828125
CH$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 NEGATIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 130.08682

PK$SPLASH: splash10-001i-0900000000-ed843252a559d532dc5e
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  84.083 3.648 11
  130.0868 322.9 999
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