MassBank Record: MSBNK-RIKEN_ReSpect-PS020505
ACCESSION: MSBNK-RIKEN_ReSpect-PS020505
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 50
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 162.18
PK$SPLASH: splash10-052f-9000000000-77b89ec111cc99ffd389
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
29.0 11545.0 251
41.0 2633.0 57
42.0 5845.0 127
43.0 45859.0 999
44.0 3323.0 72
45.0 3624.0 79
47.0 1414.0 31
56.0 2178.0 47
57.0 3507.0 76
58.0 20289.0 442
59.0 10844.0 236
60.0 7779.0 169
102.0 1809.0 39
//