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MassBank Record: PS020503

D-Vitamin BT, beta-Hydroxy-gamma-trimethylaminobutyric Acid Hydrochloride, D-Carnitine hydrochloride salt; LC-ESI-QQ; MS2

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

ACCESSION: PS020503
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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 162.18

PK$SPLASH: splash10-0ikl-9400000000-f020e2559ed588a6c02c
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  28.0 3377.0 49
  29.0 8464.0 122
  41.0 3276.0 47
  42.0 28411.0 411
  43.0 69066.0 999
  56.0 4638.0 67
  57.0 16218.0 235
  58.0 5669.0 82
  59.0 18022.0 261
  60.0 51023.0 738
  84.0 17562.0 254
  85.0 56977.0 824
  101.0 10294.0 149
  102.0 39325.0 569
  103.0 45767.0 662
  160.0 6553.0 95
  161.0 18044.0 261
  162.0 31316.0 453
  163.0 3389.0 49
//

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