ACCESSION: MSBNK-Antwerp_Univ-METOX_N107926_B8BB
RECORD_TITLE: 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1682
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.142 min
AC$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 151051
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$SPLASH: splash10-0a4i-0090002000-d33aae8eef43a3692ac5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.1683 C2H25NOP- 2 110.1679 3.45
  110.1875 C3H26O3- 1 110.1887 -11.01
  130.0334 CH8NO6- 1 130.0357 -17.79
  132.4599 C5H58N- 1 132.4575 18.41
  140.0101 C6H4O4- 2 140.0115 -10.18
  158.5043 C5H66O2- 2 158.5068 -15.97
  159.9946 C12O- 3 159.9955 -5.46
  193.3369 C10H43NO- 4 193.335 9.94
  196.0377 C9H8O5- 4 196.0377 -0.19
  196.2546 C8H37O2P- 1 196.2537 4.71
  209.1829 C6H27NO6- 2 209.1844 -7.23
  243.3267 C14H43O2- 4 243.3269 -0.81
  254.0785 C12H14O6- 5 254.0796 -4.11
  254.1015 C5H21NO8P- 6 254.101 1.76
  254.1224 C17H19P- 4 254.123 -2.23
  255.2325 C16H31O2- 5 255.233 -1.76
  256.2354 C8H34NO7- 5 256.2341 5.09
  298.1207 C18H18O4- 4 298.1211 -1.33
  323.517 C13H72O4P- 4 323.5174 -1.18
  325.0872 C18H16NO3P- 7 325.0873 -0.32
  332.0052 C22H5O2P- 5 332.0033 5.89
  341.1611 C13H28NO7P- 6 341.1609 0.71
  384.0532 C22H10NO6- 5 384.0514 4.79
  389.0676 C18H16NO7P- 7 389.067 1.52
  391.2242 C19H36O6P- 8 391.2255 -3.39
  404.9595 C23H2O6P- 4 404.9594 0.04
  434.2668 C25H38O6- 8 434.2674 -1.46
  434.5313 C28H68NO- 4 434.5306 1.56
  434.5697 C29H72N- 1 434.567 6.24
  435.1662 C25H25NO6- 8 435.1687 -5.78
  449.4468 C26H59NO4- 9 449.445 4.14
  452.2794 C21H43NO7P- 7 452.2783 2.58
  453.2704 C32H38P- 10 453.2717 -2.85
  453.3728 C31H49O2- 8 453.3738 -2.19
  491.4524 C25H63O8- 11 491.4528 -0.88
  576.0862 C32H19NO8P- 5 576.0854 1.35
  690.5067 C37H73NO8P- 1 690.5079 -1.84
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  110.1683 253.6 14
  110.1875 49 2
  130.0334 41.1 2
  132.4599 194.4 10
  140.0101 267.3 14
  158.5043 157.7 8
  159.9946 18.6 1
  193.3369 192.5 10
  196.0377 484.9 26
  196.2546 41.1 2
  209.1829 30.6 1
  243.3267 43 2
  254.0785 23.2 1
  254.1015 56.1 3
  254.1224 44.4 2
  255.2325 18007.5 999
  256.2354 1783.9 98
  298.1207 95.4 5
  323.517 171.2 9
  325.0872 27.4 1
  332.0052 27.8 1
  341.1611 26.5 1
  384.0532 65.1 3
  389.0676 33.2 1
  391.2242 82.5 4
  404.9595 38 2
  434.2668 268.8 14
  434.5313 57.7 3
  434.5697 45.3 2
  435.1662 29.4 1
  449.4468 34.3 1
  452.2794 921.9 51
  453.2704 108 5
  453.3728 51.2 2
  491.4524 26 1
  576.0862 27.5 1
  690.5067 5820.2 322
//