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MassBank Record: MSBNK-BGC_Munich-RP025103

Oleoyl-L-Carnitine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+

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

ACCESSION: MSBNK-BGC_Munich-RP025103
RECORD_TITLE: Oleoyl-L-Carnitine; LC-ESI-QTOF; MS2; CE: 40; 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 251

CH$NAME: Oleoyl-L-Carnitine
CH$NAME: (3R)-3-[(Z)-octadec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C25H47NO4
CH$EXACT_MASS: 425.3505
CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
CH$IUPAC: InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h12-13,23H,5-11,14-22H2,1-4H3/b13-12-/t23-/m1/s1
CH$LINK: CAS 13962-05-5
CH$LINK: CHEBI 84651
CH$LINK: PUBCHEM CID:46907933
CH$LINK: INCHIKEY IPOLTUVFXFHAHI-WHIOSMTNSA-N
CH$LINK: CHEMSPIDER 21403150

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$CHROMATOGRAPHY: RETENTION_TIME 5.863 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 426.3579
MS$FOCUSED_ION: PRECURSOR_M/Z 426.3578
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$SPLASH: splash10-000i-9000000000-b9cfffbb0e04a5204d31
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  55.054 594 3
  57.033 1328 6
  57.0694 886 4
  60.0803 24314 126
  67.054 2112 11
  69.0693 3710 19
  71.0486 374 1
  71.0852 1526 7
  79.0538 532 2
  81.0693 3440 17
  83.0853 2544 13
  84.08 480 2
  85.0279 191258 999
  93.07 1112 5
  95.085 1470 7
  97.0652 382 1
  97.1016 976 5
  107.085 340 1
  109.1009 372 1
  121.1021 274 1
  135.1176 260 1
  144.1012 1576 8
  149.132 236 1
  426.3567 380 1
//

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