MassBank Record: MSBNK-RIKEN_ReSpect-PS080005
ACCESSION: MSBNK-RIKEN_ReSpect-PS080005
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 50
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 146.18
PK$SPLASH: splash10-0006-9000000000-2a638cd7da8ba0485922
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
29.0 5813.0 132
30.0 1799.0 41
39.0 1964.0 45
40.0 16382.0 372
41.0 44026.0 999
43.0 4450.0 101
44.0 6617.0 150
45.0 2395.0 54
55.0 13700.0 311
68.0 2453.0 56
69.0 5113.0 116
//