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MassBank Record: PS060702

L-beta-homoleucine-HCl, (S)-3-Amino-5-methylhexanoic acid hydrochloride; LC-ESI-QQ; MS2

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

ACCESSION: PS060702
RECORD_TITLE: L-beta-homoleucine-HCl, (S)-3-Amino-5-methylhexanoic acid hydrochloride; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Peptech, BL722.
COMMENT: PRIMe compound in-house ID T0129
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: L-beta-homoleucine-HCl
CH$NAME: (S)-3-Amino-5-methylhexanoic acid hydrochloride
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Leucine
CH$FORMULA: C7H15NO2
CH$EXACT_MASS: 145.202
CH$SMILES: CC(C)CC(CC(=O)O)N
CH$IUPAC: InChI=1S/C7H15NO2/c1-5(2)3-6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)
CH$LINK: CAS 96386-92-4
CH$LINK: PUBCHEM CID:2761525
CH$LINK: INCHIKEY MLYMSIKVLAPCAK-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 146.2

PK$SPLASH: splash10-000i-9000000000-67f1836c6b3481129f6e
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  30.0 47117.0 68
  55.0 24272.0 35
  69.0 29213.0 42
  83.0 61744.0 89
  85.0 47351.0 68
  86.0 692691.0 999
  145.0 24250.0 35
  146.0 63702.0 92
//

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