ACCESSION: MSBNK-Antwerp_Univ-METOX_N107918_2347
RECORD_TITLE: 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-715
AC$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$FOCUSED_ION: BASE_PEAK 692.5246
MS$FOCUSED_ION: PRECURSOR_M/Z 714.5044
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21701
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$SPLASH: splash10-00di-3900010000-92bdbec917862ab5b06c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0859 CH14NP+ 2 71.0858 0.29
  81.0697 C6H9+ 3 81.0699 -1.57
  83.0851 C6H11+ 4 83.0855 -5.45
  95.0876 C3H14NP+ 2 95.0858 18.34
  109.1017 C4H16NP+ 3 109.1015 1.51
  120.9662 H3NaO4P+ 3 120.9661 0.49
  123.1156 C3H19NNaP+ 5 123.1147 7.3
  124.121 H22NaO3P+ 5 124.1199 8.66
  125.1332 C5H20NP+ 5 125.1328 3.36
  151.1464 C5H23NNaP+ 6 151.146 2.49
  152.002 C7H5O2P+ 2 152.0022 -1.11
  164.0075 C6H5NaO4+ 6 164.008 -3.36
  191.1009 C3H21NaO5P+ 7 191.1019 -4.97
  221.2274 H39NaO8P+ 12 221.2275 -0.38
  239.2363 C16H31O+ 8 239.2369 -2.82
  278.2212 C16H31NaO2+ 11 278.2216 -1.49
  415.2209 C20H33NO8+ 18 415.2201 2.04
  433.238 C24H36NO4P+ 12 433.2376 0.78
  505.1429 C35H21O4+ 13 505.1434 -0.98
  551.5061 C31H70NO4P+ 16 551.5037 4.29
  573.4746 C36H63NO4+ 18 573.4752 -1.02
  573.5078 C28H73NNaO6P+ 18 573.5068 1.79
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  71.0859 205.6 106
  81.0697 571.1 295
  83.0851 340.2 176
  95.0876 186.9 96
  109.1017 324.5 168
  120.9662 1928.2 999
  123.1156 122.5 63
  124.121 69.6 36
  125.1332 30.7 15
  151.1464 91.7 47
  152.002 181.9 94
  164.0075 988 511
  191.1009 107.7 55
  221.2274 196.4 101
  239.2363 85.3 44
  278.2212 83.3 43
  415.2209 195.4 101
  433.238 22 11
  505.1429 69.7 36
  551.5061 354.8 183
  573.4746 109.3 56
  573.5078 82.1 42
//