ACCESSION: MSBNK-Antwerp_Univ-METOX_N107926_9C9C
RECORD_TITLE: 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]-
DATE: 2022.04.09
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-1672
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.146 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 980.0164
MS$FOCUSED_ION: PRECURSOR_M/Z 690.5079
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 140669
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$SPLASH: splash10-0a4i-0090000000-ba9e920e8a95d656e90e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9588 O3P- 1 78.9591 -2.79
  80.2036 C2H26NO- 1 80.202 20.55
  122.2049 C4H29NP- 2 122.2043 4.98
  138.4893 CH64NO3- 1 138.4892 0.93
  140.0103 C6H4O4- 2 140.0115 -8.82
  155.2653 C2H37NO5- 2 155.2677 -15.64
  196.037 C9H8O5- 5 196.0377 -3.61
  196.2556 C8H37O2P- 2 196.2537 9.74
  214.0474 C9H10O6- 5 214.0483 -4.27
  255.2335 C12H34NO2P- 5 255.2333 0.98
  256.2363 C9H37O5P- 5 256.2384 -8.09
  257.5012 CH72NO8P- 5 257.5001 4.42
  272.1685 C18H25P- 5 272.1699 -5.38
  276.0329 C17H9O2P- 4 276.0346 -5.96
  290.0871 C19H15OP- 5 290.0866 1.71
  355.0762 C26H11O2- 8 355.0765 -0.81
  377.4023 C26H51N- 8 377.4027 -0.95
  434.2679 C21H41NO6P- 8 434.2677 0.5
  441.996 C34H3P- 10 441.9978 -4.14
  452.2722 C32H36O2- 8 452.2721 0.34
  453.191 C26H29O7- 7 453.1919 -2.01
  469.4474 C26H61O6- 8 469.4474 0.17
  472.4772 C30H65OP- 9 472.4779 -1.4
  501.463 C26H63NO7- 10 501.461 4.05
  510.9934 C37H4O2P- 8 510.9954 -3.94
  621.0749 C37H18O8P- 2 621.0745 0.6
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  78.9588 1098.4 49
  80.2036 36 1
  122.2049 32 1
  138.4893 36.8 1
  140.0103 1161.6 52
  155.2653 89.2 4
  196.037 611 27
  196.2556 39.3 1
  214.0474 65.2 2
  255.2335 21964.3 999
  256.2363 1971.5 89
  257.5012 73.5 3
  272.1685 32.2 1
  276.0329 94.8 4
  290.0871 32.2 1
  355.0762 24.2 1
  377.4023 25.8 1
  434.2679 153.8 6
  441.996 46 2
  452.2722 31 1
  453.191 53.2 2
  469.4474 54.4 2
  472.4772 37.3 1
  501.463 30.7 1
  510.9934 27.8 1
  621.0749 44.3 2
//