ACCESSION: MSBNK-RIKEN-PR100290
RECORD_TITLE: L-beta-Homovaline; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
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$NAME: L-beta-Homovaline
CH$NAME: (R)-3-Amino-4-methylpentanoic acid
CH$NAME: L-beta-Leucine
CH$NAME: (R)-3-Amino-4-methylvaleric acid
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₆H₁₃NO₂
CH$EXACT_MASS: 131.09463
CH$SMILES: CC(C)[C@@H](N)CC(O)=O
CH$IUPAC: InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1
CH$LINK: CAS 219310-09-5
CH$LINK: CHEMSPIDER 2042285
CH$LINK: KEGG C02486
CH$LINK: PUBCHEM CID:2761558
CH$LINK: INCHIKEY GLUJNGJDHCTUJY-RXMQYKEDSA-N
CH$LINK: COMPTOX DTXSID20375828

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$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE 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 A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 132.10242
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-9200000000-6bcf55688141970364f3
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  69.0711 769.3 333
  72.0813 2306 999
  73.0664 301.6 131
  99.5111 238.4 103
  115.9659 420.4 182
  132.1024 613.4 266
//