ACCESSION: MSBNK-Antwerp_Univ-METOX_N107918_9EE2
RECORD_TITLE: 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine; 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 1079

CH$NAME: 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine
CH$NAME: 1,2-Dipalmitoyl-sn-glycero-3-phosphoethanolamine
CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₃₇H₇₄NO₈P
CH$EXACT_MASS: 691.5152
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m1/s1
CH$LINK: CAS 923-61-5
CH$LINK: CHEBI 73005
CH$LINK: LIPIDMAPS LMGP02010037
CH$LINK: PUBCHEM CID:445468
CH$LINK: INCHIKEY SLKDGVPOSSLUAI-PGUFJCEWSA-N
CH$LINK: CHEMSPIDER 393103

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 120-826
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.208 min
AC$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$FOCUSED_ION: BASE_PEAK 692.5246
MS$FOCUSED_ION: PRECURSOR_M/Z 714.5044
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 31808
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$SPLASH: splash10-03di-0200001900-250625b7fae296e06f5d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.9653 H3NaO4P+ 1 120.9661 -6.92
  164.0084 C2H8NNaO4P+ 6 164.0083 0.61
  353.2688 C22H36NNaO+ 11 353.2689 -0.19
  550.9917 C30H9NaO8P+ 12 550.9927 -1.91
  551.5009 C33H68NaO4+ 16 551.501 -0.1
  573.4828 C28H71NaO7P+ 16 573.483 -0.35
  574.478 C31H67NaO7+ 15 574.4779 0.21
  655.1522 C37H29NaO8P+ 2 655.1492 4.57
  671.4596 C35H69NaO8P+ 4 671.4622 -3.95
  714.5045 C37H74NNaO8P+ 1 714.5044 0.1
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  120.9653 363 77
  164.0084 1038.5 221
  353.2688 62.7 13
  550.9917 47.6 10
  551.5009 85.4 18
  573.4828 89.7 19
  574.478 51.8 11
  655.1522 19.1 4
  671.4596 624.9 133
  714.5045 4691.2 999
//