ACCESSION: MSBNK-BGC_Munich-RP022203
RECORD_TITLE: L-Carnitine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.25
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 222

CH$NAME: L-Carnitine
CH$NAME: DL-Carnitine
CH$NAME: 3-hydroxy-4-(trimethylazaniumyl)butanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₇H₁₅NO₃
CH$EXACT_MASS: 161.10519
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$LINK: CAS 406-76-8
CH$LINK: CHEBI 17126
CH$LINK: PUBCHEM CID:288
CH$LINK: INCHIKEY PHIQHXFUZVPYII-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 282
CH$LINK: COMPTOX DTXSID3022744

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.590 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 162.112
MS$FOCUSED_ION: PRECURSOR_M/Z 162.1125
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$SPLASH: splash10-052r-9200000000-0708638cceb2c706577d
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  46.1224 44 1
  48.0443 54 2
  48.0553 36 1
  54.0085 76 2
  55.063 38 1
  57.0325 13076 504
  61.0274 2702 104
  66.0094 48 1
  67.0163 52 2
  70.0646 174 6
  71.0127 76 2
  71.0725 92 3
  73.0285 114 4
  73.0881 296 11
  84.0445 72 2
  84.0808 364 14
  85.0279 25898 999
  87.0679 144 5
  87.0894 56 2
  100.1118 70 2
  102.0909 10448 403
  103.0387 2338 90
  103.986 36 1
  105.0442 112 4
  105.0794 42 1
//