ACCESSION: MSBNK-Antwerp_Univ-METOX_N103916_2347
RECORD_TITLE: 1,2-dioctanoyl-sn-glycerol; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-221
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.154 min
AC$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$FOCUSED_ION: BASE_PEAK 367.247
MS$FOCUSED_ION: PRECURSOR_M/Z 367.2455
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1293
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$SPLASH: splash10-001i-9210000000-a54f0a3156e03c42efed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0533 C6H7+ 2 79.0542 -11.27
  83.0846 C6H11+ 2 83.0855 -10.84
  103.0762 C5H11O2+ 1 103.0754 7.95
  220.0885 C16H12O+ 2 220.0883 1.03
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  79.0533 54.7 247
  83.0846 220.6 999
  103.0762 89.7 406
  220.0885 32.9 148
//