ACCESSION: MSBNK-RIKEN_ReSpect-PS020504
RECORD_TITLE: D-Vitamin BT, beta-Hydroxy-gamma-trimethylaminobutyric Acid Hydrochloride, D-Carnitine hydrochloride salt; 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 SIGMA(Aldrich), C8835(544361).
COMMENT: PRIMe compound in-house ID 205
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$NAME: D-Vitamin BT
CH$NAME: beta-Hydroxy-gamma-trimethylaminobutyric Acid Hydrochloride
CH$NAME: D-Carnitine hydrochloride salt
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C₇H₁₅NO₃
CH$EXACT_MASS: 161.201
CH$SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
CH$IUPAC: InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3
CH$LINK: CAS 541-14-0
CH$LINK: KEGG C15025
CH$LINK: PUBCHEM CID:2724480
CH$LINK: INCHIKEY PHIQHXFUZVPYII-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 162.18

PK$SPLASH: splash10-052f-9100000000-8628720dfc2516513cc6
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  29.0 15728.0 233
  41.0 2063.0 31
  42.0 18687.0 276
  43.0 67546.0 999
  45.0 4981.0 74
  57.0 9234.0 137
  58.0 13797.0 204
  59.0 21520.0 318
  60.0 24713.0 366
  84.0 5910.0 87
  85.0 16249.0 240
  101.0 2461.0 36
  102.0 7703.0 114
  103.0 9246.0 137
  161.0 3286.0 49
  162.0 2254.0 33
//