ACCESSION: MSBNK-Antwerp_Univ-METOX_N107906_EF88
RECORD_TITLE: 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-722
AC$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$FOCUSED_ION: BASE_PEAK 692.5243
MS$FOCUSED_ION: PRECURSOR_M/Z 692.5225
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 169650
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$SPLASH: splash10-0udi-0000090000-f107a9d10199016a4888
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0853 C5H11+ 2 71.0855 -2.72
  81.07 C6H9+ 2 81.0699 0.97
  83.0872 C2H14NP+ 2 83.0858 16.06
  85.1029 C2H16NP+ 2 85.1015 16.87
  95.085 C7H11+ 3 95.0855 -5.17
  97.1004 C7H13+ 3 97.1012 -8.42
  109.1012 C8H13+ 3 109.1012 -0.14
  123.1148 C2H20O3P+ 3 123.1145 2.58
  137.1342 C6H20NP+ 2 137.1328 10.07
  239.237 C16H31O+ 4 239.2369 0.39
  240.2447 C16H32O+ 4 240.2448 -0.12
  281.054 C12H11NO7+ 6 281.053 3.44
  282.2809 C18H36NO+ 5 282.2791 6.41
  282.5337 C8H75O5P+ 5 282.5347 -3.25
  283.2781 C15H40O2P+ 5 283.276 7.36
  297.279 C15H40NO2P+ 6 297.2791 -0.5
  300.284 C8H45O8P+ 7 300.2847 -2.19
  313.2738 C19H37O3+ 7 313.2737 0.34
  313.5603 C19H71N+ 3 313.5581 6.87
  314.2753 C11H40NO8+ 6 314.2748 1.39
  344.9818 C22HO5+ 6 344.9818 -0.27
  393.2441 C29H31N+ 8 393.2451 -2.48
  436.2801 C25H40O6+ 9 436.2819 -4.29
  454.2928 C21H45NO7P+ 7 454.2928 0.02
  462.9533 C24H2NO8P+ 4 462.9513 4.51
  551.5045 C31H70NO4P+ 7 551.5037 1.43
  552.5071 C28H73O7P+ 8 552.5088 -3.22
  604.3401 C33H51NO7P+ 6 604.3398 0.55
  692.5247 C37H75NO8P+ 1 692.5225 3.15
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  71.0853 903 29
  81.07 497.2 16
  83.0872 155.2 5
  85.1029 274 8
  95.085 1233.3 40
  97.1004 219.5 7
  109.1012 326.5 10
  123.1148 269 8
  137.1342 115.3 3
  239.237 1109.4 36
  240.2447 83.1 2
  281.054 125.9 4
  282.2809 320.7 10
  282.5337 32.5 1
  283.2781 94.1 3
  297.279 66.6 2
  300.284 125.8 4
  313.2738 345.4 11
  313.5603 39 1
  314.2753 228 7
  344.9818 41.4 1
  393.2441 52.7 1
  436.2801 103.4 3
  454.2928 113 3
  462.9533 65.1 2
  551.5045 30515.1 999
  552.5071 4916.9 160
  604.3401 68.6 2
  692.5247 110.3 3
//