ACCESSION: MSBNK-RIKEN_ReSpect-PS080002
RECORD_TITLE: L-beta-Homoisoleucine hydrochloride, (3R,4S)-3-Amino-4-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 Fluka, 3669.
COMMENT: PRIMe compound in-house ID S0231
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$NAME: L-beta-Homoisoleucine hydrochloride
CH$NAME: (3R,4S)-3-Amino-4-methylhexanoic acid hydrochloride
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Isoleucine
CH$FORMULA: C₇H₁₅NO₂
CH$EXACT_MASS: 145.202
CH$SMILES: CCC(C)C(CC(=O)O)N
CH$IUPAC: InChI=1S/C7H15NO2/c1-3-5(2)6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)
CH$LINK: CAS 219310-10-8
CH$LINK: PUBCHEM CID:16211048
CH$LINK: INCHIKEY JHEDYGILOIBOTL-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 146.18

PK$SPLASH: splash10-000i-9100000000-e07a0e6d72ed6226441f
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.0 34373.0 105
  68.0 18422.0 57
  69.0 72345.0 222
  82.0 14212.0 44
  83.0 111502.0 342
  85.0 37993.0 117
  86.0 325624.0 999
  87.0 12578.0 39
  111.0 24179.0 74
  145.0 18764.0 58
  146.0 45555.0 140
//