ACCESSION: MSBNK-Antwerp_Univ-METOX_N103916_9EE2
RECORD_TITLE: 1,2-dioctanoyl-sn-glycerol; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 83-1075
AC$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$FOCUSED_ION: BASE_PEAK 367.2465
MS$FOCUSED_ION: PRECURSOR_M/Z 367.2455
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 101964
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$SPLASH: splash10-014i-0009000000-3abe8c5df777c2ab2b65
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0839 C4H12Na+ 2 83.0831 9.76
  109.1001 C8H13+ 2 109.1012 -9.57
  145.1174 C6H18NaO2+ 1 145.1199 -17
  167.1022 C8H16NaO2+ 1 167.1043 -12.06
  201.1495 C11H21O3+ 2 201.1485 5.04
  223.1336 C13H19O3+ 2 223.1329 3.37
  238.0058 C17H2O2+ 2 238.0049 3.52
  240.9999 C18H2Na+ 1 241.0049 -20.8
  367.2461 C19H36NaO5+ 1 367.2455 1.72
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  83.0839 270.8 11
  109.1001 127.5 5
  145.1174 70 2
  167.1022 199.4 8
  201.1495 595.9 25
  223.1336 365.7 15
  238.0058 34.1 1
  240.9999 41.8 1
  367.2461 23421.4 999
//