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MassBank Record: MSBNK-RIKEN_ReSpect-PT102053

D-Vitamin BT, (3S)-3-hydroxy-4-trimethylazaniumylbutanoate, beta-Hydroxy-gamma-trimethylaminobutyric Acid Hydrochloride, D-Carnitine hydrochloride salt; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PT102053
RECORD_TITLE: D-Vitamin BT, (3S)-3-hydroxy-4-trimethylazaniumylbutanoate, beta-Hydroxy-gamma-trimethylaminobutyric Acid Hydrochloride, D-Carnitine hydrochloride salt; LC-ESI-QTOF; MS2
DATE: 2008.07.25
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: D-Vitamin BT
CH$NAME: (3S)-3-hydroxy-4-trimethylazaniumylbutanoate
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: INCHIKEY PHIQHXFUZVPYII-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 162.11299

PK$SPLASH: splash10-03di-0900000000-07916b6c77becc7b8c81
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  103.0389 16.69 87
  162.0686 9.586 50
  162.113 191.4 999
//

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