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MassBank Record: PT109750

allo-Ile, (2R,3S)-2-Amino-3-methylvaleric acid, (2R,3S)-2-amino-3-methylpentanoic acid, (2R,3S)-2-Amino-3-methylpentanoic acid, D-Alloisoleucine; LC-ESI-QTOF; MS2

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

ACCESSION: PT109750
RECORD_TITLE: allo-Ile, (2R,3S)-2-Amino-3-methylvaleric acid, (2R,3S)-2-amino-3-methylpentanoic acid, (2R,3S)-2-Amino-3-methylpentanoic acid, D-Alloisoleucine; 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$NAME: allo-Ile
CH$NAME: (2R,3S)-2-Amino-3-methylvaleric acid
CH$NAME: (2R,3S)-2-amino-3-methylpentanoic acid
CH$NAME: (2R,3S)-2-Amino-3-methylpentanoic acid
CH$NAME: D-Alloisoleucine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Isoleucine
CH$FORMULA: C6H13NO2
CH$EXACT_MASS: 131.175
CH$SMILES: CCC(C)C(C(=O)O)N
CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
CH$LINK: CAS 1509-35-9
CH$LINK: INCHIKEY AGPKZVBTJJNPAG-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$SPLASH: splash10-000i-9000000000-36fa597d890019f9b71a
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  69.0709 480.9 176
  86.0954 2728.0 999
  132.1024 258.4 95
//

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