ACCESSION: MSBNK-RIKEN-PR100396
RECORD_TITLE: O-Acetyl-L-carnitine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M]+
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$NAME: O-Acetyl-L-carnitine
CH$NAME: ALC
CH$NAME: ALCAR
CH$NAME: L-Carnitine acetyl ester
CH$NAME: (R)-3-Acetoxy-4-(trimethylammonio)butyrate
CH$NAME: Levacecarnine
CH$COMPOUND_CLASS: Carnitine
CH$FORMULA: C₉H₁₈NO₄⁺
CH$EXACT_MASS: 204.12358
CH$SMILES: CC(=O)O[C@H](CC(O)=O)C[N+1](C)(C)C
CH$IUPAC: InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1
CH$LINK: CAS 14992-62-2
CH$LINK: CHEMSPIDER 388815
CH$LINK: KEGG C02571
CH$LINK: PUBCHEM CID:439756
CH$LINK: INCHIKEY RDHQFKQIGNGIED-MRVPVSSYSA-O

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$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$FOCUSED_ION: PRECURSOR_M/Z 204.12355
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-000i-9130000000-e1b9918cf899fd3baa37
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  85.0299 7488 999
  145.0539 1061 142
  204.1236 2527 337
//