ACCESSION: MSBNK-Antwerp_Univ-METOX_N107906_FB57
RECORD_TITLE: 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1358
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min
AC$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$FOCUSED_ION: BASE_PEAK 692.5242
MS$FOCUSED_ION: PRECURSOR_M/Z 692.5225
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 82791
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$SPLASH: splash10-00ea-9210000000-d85033f16a44373fe683
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0858 CH14NP+ 2 71.0858 -0.14
  81.0702 C2H12NP+ 2 81.0702 -0.23
  83.0857 C2H14NP+ 2 83.0858 -1.24
  85.1016 C2H16NP+ 2 85.1015 1.53
  93.0705 C3H12NP+ 2 93.0702 2.99
  95.0856 C7H11+ 2 95.0855 1.13
  97.1014 C3H16NP+ 2 97.1015 -0.87
  109.1012 C8H13+ 3 109.1012 -0.04
  111.1171 C4H18NP+ 3 111.1171 -0.27
  123.1165 C9H15+ 3 123.1168 -2.36
  137.1317 C10H17+ 3 137.1325 -5.78
  138.1338 C2H20NO5+ 1 138.1336 1.12
  151.1495 C7H22NP+ 3 151.1484 6.75
  165.1651 C8H24NP+ 3 165.1641 6.14
  198.0497 C2H15O8P+ 5 198.0499 -1.03
  221.2278 C12H32NP+ 6 221.2267 4.89
  239.2351 C9H36O4P+ 4 239.2346 2.39
  240.2406 C9H37O4P+ 4 240.2424 -7.5
  265.249 C11H38O4P+ 4 265.2502 -4.44
  279.1486 C15H21NO4+ 4 279.1465 7.53
  282.279 C18H36NO+ 5 282.2791 -0.34
  313.2717 C12H42O6P+ 6 313.2714 1.16
  313.3148 C13H45O7+ 6 313.316 -3.83
  314.2763 C11H40NO8+ 6 314.2748 4.5
  315.1582 C19H23O4+ 5 315.1591 -2.78
  449.295 C30H42OP+ 10 449.2968 -3.86
  453.1847 C33H25O2+ 8 453.1849 -0.35
  537.0699 C37H14O3P+ 7 537.0675 4.42
  551.5043 C31H70NO4P+ 7 551.5037 1.13
  552.3012 C33H45O5P+ 6 552.2999 2.34
  552.5068 C28H73O7P+ 8 552.5088 -3.77
  573.4322 C35H60NO3P+ 7 573.4305 2.94
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  71.0858 4570.9 999
  81.0702 3094.7 676
  83.0857 693.5 151
  85.1016 1642.9 359
  93.0705 182.3 39
  95.0856 3562.1 778
  97.1014 1053.7 230
  109.1012 2379.1 519
  111.1171 212.4 46
  123.1165 911.6 199
  137.1317 221 48
  138.1338 56.4 12
  151.1495 51.2 11
  165.1651 45.1 9
  198.0497 103.5 22
  221.2278 161.5 35
  239.2351 141.1 30
  240.2406 180.3 39
  265.249 34.3 7
  279.1486 55.1 12
  282.279 1610.4 351
  313.2717 968.7 211
  313.3148 56.2 12
  314.2763 105 22
  315.1582 62.8 13
  449.295 116.6 25
  453.1847 29 6
  537.0699 48.6 10
  551.5043 968.2 211
  552.3012 96.2 21
  552.5068 148.7 32
  573.4322 56 12
//