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MassBank Record: MSBNK-RIKEN_ReSpect-PT206170

(R)-3-Amino-4-methylvaleric acid, L-beta-Leucine hydrochloride, (3R)-3-amino-4-methylpentanoic acid, (R)-3-Amino-4-methylpentanoic acid hydrochloride, L-beta-homovaline-HCl; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PT206170
RECORD_TITLE: (R)-3-Amino-4-methylvaleric acid, L-beta-Leucine hydrochloride, (3R)-3-amino-4-methylpentanoic acid, (R)-3-Amino-4-methylpentanoic acid hydrochloride, L-beta-homovaline-HCl; 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$NAME: (R)-3-Amino-4-methylvaleric acid
CH$NAME: L-beta-Leucine hydrochloride
CH$NAME: (3R)-3-amino-4-methylpentanoic acid
CH$NAME: (R)-3-Amino-4-methylpentanoic acid hydrochloride
CH$NAME: L-beta-homovaline-HCl
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Valine
CH$FORMULA: C6H13NO2
CH$EXACT_MASS: 131.175
CH$SMILES: CC(C)C(CC(=O)O)N
CH$IUPAC: InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
CH$LINK: CAS 219310-09-5
CH$LINK: INCHIKEY GLUJNGJDHCTUJY-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$MASS_SPECTROMETRY: IONIZATION ESI
AC$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 130.08682

PK$SPLASH: splash10-001i-0900000000-abe163982643c78421a8
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  59.0152 1.754 32
  129.8702 3.847 71
  130.0868 53.94 999
//

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