ACCESSION: MSBNK-RIKEN_ReSpect-PT102830
RECORD_TITLE: L-Norleucine, Nle, (2S)-2-aminohexanoic acid, alpha-Aminocaproic acid, (S)-(+)-2-Aminohexanoic acid, (S)-2-Aminocaproic acid, Norleucine, Glycoleucine, Caprine, L-2-Aminohexanoate; 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$NAME: L-Norleucine
CH$NAME: Nle
CH$NAME: (2S)-2-aminohexanoic acid
CH$NAME: alpha-Aminocaproic acid
CH$NAME: (S)-(+)-2-Aminohexanoic acid
CH$NAME: (S)-2-Aminocaproic acid
CH$NAME: Norleucine
CH$NAME: Glycoleucine
CH$NAME: Caprine
CH$NAME: L-2-Aminohexanoate
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Leucine
CH$FORMULA: C₆H₁₃NO₂
CH$EXACT_MASS: 131.175
CH$SMILES: CCCCC(C(=O)O)N
CH$IUPAC: InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)
CH$LINK: CAS 327-57-1
CH$LINK: INCHIKEY LRQKBLKVPFOOQJ-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$SPLASH: splash10-000i-9000000000-2d321cebc7950b90d6b1
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  69.0706 178.5 68
  86.0954 2635.0 999
  88.0034 58.27 22
  99.5113 65.42 25
  115.9657 116.2 44
  132.1024 150.6 57
//