ACCESSION: MSBNK-Antwerp_Univ-METOX_N103916_CC60
RECORD_TITLE: 1,2-dioctanoyl-sn-glycerol; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 103-368
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.157 min
AC$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 6683
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$SPLASH: splash10-0gb9-0359000000-88f25259ac0de8bc2024
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  103.0743 C5H11O2+ 2 103.0754 -10.26
  109.0999 C6H14Na+ 2 109.0988 10.18
  127.1119 C8H15O+ 2 127.1117 1.62
  201.1484 C11H21O3+ 2 201.1485 -0.58
  223.1322 C13H19O3+ 2 223.1329 -3.16
  367.2455 C19H36NaO5+ 1 367.2455 -0.1
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  103.0743 80.1 80
  109.0999 124.8 125
  127.1119 144.1 144
  201.1484 563.2 564
  223.1322 50.4 50
  367.2455 997.1 999
//