ACCESSION: MSBNK-RIKEN_ReSpect-PS060704
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 40

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

PK$SPLASH: splash10-0006-9000000000-c092e9780f4569ad3590
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  29.0 5661.0 137
  30.0 11932.0 289
  40.0 8341.0 202
  41.0 30358.0 736
  42.0 6596.0 160
  43.0 41191.0 999
  44.0 20495.0 497
  45.0 2121.0 51
  54.0 3427.0 83
  55.0 16885.0 410
  69.0 14548.0 353
  85.0 5880.0 143
  86.0 15141.0 367
  146.0 1639.0 40
//