ACCESSION: MSBNK-RIKEN-PR100160
RECORD_TITLE: L-Carnitine; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: L-Carnitine
CH$NAME: Vitamin BT
CH$NAME: (-)-beta-Hydroxy-gamma-(trimethylammonio)butyrate
CH$NAME: Levocarnitine
CH$NAME: L-gamma-Trimethyl-beta-hydroxybutyrobetaine
CH$COMPOUND_CLASS: Carnitine
CH$FORMULA: C₇H₁₅NO₃
CH$EXACT_MASS: 161.10519
CH$SMILES: [O-1]C(=O)C[C@H](O)C[N+1](C)(C)C
CH$IUPAC: InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1
CH$LINK: CAS 541-15-1
CH$LINK: CHEMSPIDER 10455
CH$LINK: KEGG C00318
CH$LINK: PUBCHEM CID:10917
CH$LINK: INCHIKEY PHIQHXFUZVPYII-ZCFIWIBFSA-N
CH$LINK: COMPTOX DTXSID4023208

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.25
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

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

PK$SPLASH: splash10-0zg0-9400000000-15c3db3324f1d46d3c7c
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  57.0337 6.098 52
  58.0661 49.79 426
  59.0737 16.7 143
  60.0819 46.17 395
  61.0322 3.4 29
  85.0287 116.7 999
  102.0911 81.25 696
  103.0393 47.3 405
  162.1130 3.289 28
//