MassBank Record: PR100280

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(S)-3-Amino-5-methylhexanoic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+

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

ACCESSION: PR100280
RECORD_TITLE: (S)-3-Amino-5-methylhexanoic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2012.10.22)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: L-beta-Homoleucine
CH$NAME: (S)-3-Amino-5-methylhexanoic acid
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C7H15NO2
CH$EXACT_MASS: 145.1102799999999888314050622284412384033203125
CH$SMILES: CC(C)CC(N)CC(O)=O
CH$IUPAC: InChI=1S/C7H15NO2/c1-5(2)3-6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m0/s1
CH$LINK: CAS 96386-92-4
CH$LINK: CHEMSPIDER 2042253
CH$LINK: COMPTOX DTXSID70375813
CH$LINK: INCHIKEY MLYMSIKVLAPCAK-LURJTMIESA-N
CH$LINK: PUBCHEM CID:2761525

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.25
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH) / H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 146.11807
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-9100000000-e0ab6e490b6bacff8633
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  55.0559 81.4 22
  69.0711 375.2 103
  83.0869 410.8 113
  86.0961 3633 999
  146.1181 881.1 242
//