ACCESSION: MSBNK-BGC_Munich-RP025202
RECORD_TITLE: Acetyl-L-Carnitine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.27
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 252

CH$NAME: Acetyl-L-Carnitine
CH$NAME: acetyl-d-carnitine
CH$NAME: (3S)-3-acetyloxy-4-(trimethylazaniumyl)butanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₉H₁₇NO₄
CH$EXACT_MASS: 203.1158
CH$SMILES: CC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C
CH$IUPAC: InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m0/s1
CH$LINK: CAS 4398-79-2
CH$LINK: CHEBI 86045
CH$LINK: PUBCHEM CID:18230
CH$LINK: INCHIKEY RDHQFKQIGNGIED-QMMMGPOBSA-N
CH$LINK: CHEMSPIDER 17219
CH$LINK: COMPTOX DTXSID90196007

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$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: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.668 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 204.1224
MS$FOCUSED_ION: PRECURSOR_M/Z 204.123
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-000i-9000000000-a13f1b1763e7c5f33722
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  57.0327 1134 1
  58.0646 1186 1
  85.0278 772764 999
  87.0322 1872 2
  144.1011 3486 4
  145.0487 6930 8
  204.1224 43556 56
//