ACCESSION: MSBNK-Antwerp_Univ-METOX_N107906_F638
RECORD_TITLE: 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1181
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.180 min
AC$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$FOCUSED_ION: BASE_PEAK 692.5245
MS$FOCUSED_ION: PRECURSOR_M/Z 692.5225
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 186887
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$SPLASH: splash10-0udi-0000090000-23cc341ec8a7ac1eb95c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0842 C5H11+ 2 71.0855 -18.09
  81.0707 C2H12NP+ 2 81.0702 6.45
  83.0858 C2H14NP+ 2 83.0858 -0.02
  85.1006 C6H13+ 2 85.1012 -6.55
  95.086 C3H14NP+ 2 95.0858 1.99
  97.1009 C7H13+ 3 97.1012 -2.69
  103.0738 C5H11O2+ 2 103.0754 -15.42
  109.1013 C8H13+ 3 109.1012 0.98
  137.129 C3H22O3P+ 2 137.1301 -8.19
  151.1463 C4H24O3P+ 3 151.1458 3.47
  221.2239 C9H34O3P+ 4 221.224 -0.3
  282.2802 C18H36NO+ 5 282.2791 3.58
  300.2854 C8H45O8P+ 7 300.2847 2.46
  313.2769 C22H35N+ 7 313.2764 1.49
  436.2805 C25H40O6+ 8 436.2819 -3.38
  437.2809 C25H42O4P+ 7 437.2815 -1.34
  446.9735 C28H2NO4P+ 5 446.9716 4.37
  454.2883 C28H41NO2P+ 9 454.2869 2.88
  525.9649 C33H3O6P+ 7 525.9662 -2.43
  527.9807 C33H5O6P+ 8 527.9818 -2.14
  531.2854 C30H44O6P+ 11 531.287 -3
  551.5047 C31H70NO4P+ 6 551.5037 1.85
  552.5079 C28H73O7P+ 8 552.5088 -1.64
  611.2115 C35H34NO7P+ 2 611.2067 7.79
  675.3766 C37H58NO8P+ 1 675.3895 -19.08
  692.5231 C37H75NO8P+ 1 692.5225 0.93
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  71.0842 101.5 2
  81.0707 213.1 5
  83.0858 259.7 7
  85.1006 205.7 5
  95.086 326.2 9
  97.1009 291.9 8
  103.0738 69.1 1
  109.1013 126.2 3
  137.129 66.9 1
  151.1463 121.4 3
  221.2239 201.6 5
  282.2802 285.9 8
  300.2854 187 5
  313.2769 82.7 2
  436.2805 36.7 1
  437.2809 260.2 7
  446.9735 56.9 1
  454.2883 177.5 4
  525.9649 137.7 3
  527.9807 79.1 2
  531.2854 44 1
  551.5047 35550.1 999
  552.5079 5724.3 160
  611.2115 61.7 1
  675.3766 102.9 2
  692.5231 3087.7 86
//