ACCESSION: MSBNK-Antwerp_Univ-METOX_N106319_9EE2
RECORD_TITLE: 1-hexadecanoyl-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 1063

CH$NAME: 1-hexadecanoyl-sn-glycerol
CH$NAME: Glyceryl palmitate
CH$NAME: 2,3-dihydroxypropyl hexadecanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₉H₃₈O₄
CH$EXACT_MASS: 330.2770
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(CO)O
CH$IUPAC: InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3
CH$LINK: CAS 542-44-9
CH$LINK: CHEBI 69081
CH$LINK: LIPIDMAPS LMGL01010001
CH$LINK: PUBCHEM CID:14900
CH$LINK: INCHIKEY QHZLMUACJMDIAE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14201

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 137-354
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.210 min
AC$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$FOCUSED_ION: BASE_PEAK 388.3952
MS$FOCUSED_ION: PRECURSOR_M/Z 353.2662
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6855
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$SPLASH: splash10-0udi-0169000000-2410a5d2c1c6ebdc0b25
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  137.0923 C7H14NaO+ 1 137.0937 -9.81
  158.9846 C10NaO+ 1 158.9841 2.87
  264.9888 C16H2NaO3+ 2 264.9896 -3.14
  292.9808 C17H2NaO4+ 2 292.9845 -12.63
  353.266 C19H38NaO4+ 1 353.2662 -0.52
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  137.0923 51.6 99
  158.9846 53 102
  264.9888 183.2 352
  292.9808 219.1 422
  353.266 518.6 999
//