ACCESSION: MSBNK-Antwerp_Univ-METOX_N103912_E098
RECORD_TITLE: 1,2-dioctanoyl-sn-glycerol; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H2O+H]+
DATE: 2022.04.07
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1039

CH$NAME: 1,2-dioctanoyl-sn-glycerol
CH$NAME: 1,2-Dioctanoylglycerol
CH$NAME: (3-hydroxy-2-octanoyloxypropyl) octanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₉H₃₆O₅
CH$EXACT_MASS: 344.2563
CH$SMILES: CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC
CH$IUPAC: InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3
CH$LINK: CAS 6226-22-8
CH$LINK: PUBCHEM CID:1323
CH$LINK: INCHIKEY ZQBULZYTDGUSSK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1283

AC$INSTRUMENT: Agilent 6560 QTOF
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-1333
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 367.2463
MS$FOCUSED_ION: PRECURSOR_M/Z 327.253
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10691
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1

PK$SPLASH: splash10-004i-0509000000-c0a7b5bdf15d027ad2b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0679 C6H9+ 1 81.0699 -24.23
  109.1011 C8H13+ 1 109.1012 -0.95
  127.1104 C8H15O+ 1 127.1117 -10.3
  211.1282 C12H19O3+ 1 211.1329 -22.19
  327.2518 C19H35O4+ 1 327.253 -3.52
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  81.0679 122.4 104
  109.1011 294.8 250
  127.1104 477.7 406
  211.1282 75.1 63
  327.2518 1174.4 999
//