ACCESSION: MSBNK-Antwerp_Univ-METOX_N107926_9CB7
RECORD_TITLE: 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 98-1596
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.144 min
AC$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 138603
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$SPLASH: splash10-0006-0040009000-e0922266ed3eca873c67
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  132.3779 C3H51NP- 2 132.3765 10.72
  140.0118 C2H7NO4P- 3 140.0118 0.02
  196.0369 C9H8O5- 5 196.0377 -4.23
  197.0438 C2H14O8P- 6 197.0432 3.13
  228.5426 C9H73OP- 1 228.5405 9.2
  254.1668 C18H22O- 4 254.1676 -3.25
  255.2329 C16H31O2- 5 255.233 -0.19
  256.2385 C9H37O5P- 5 256.2384 0.32
  256.2973 C14H40O3- 5 256.2983 -3.83
  256.4056 C10H57O3P- 5 256.4051 2.18
  256.438 C10H58NO4- 4 256.4371 3.43
  259.5113 C15H65N- 5 259.5122 -3.54
  268.5117 C13H66NO2- 5 268.5099 6.81
  269.955 C9H3O8P- 2 269.9571 -7.86
  276.2232 C15H33O2P- 3 276.2224 2.95
  297.4032 C11H55NO6- 5 297.4035 -0.89
  307.3055 C14H43O6- 6 307.3065 -3.2
  309.0412 C13H12NO6P- 6 309.0408 1.35
  335.1485 C18H23O6- 6 335.15 -4.37
  353.2825 C18H42O4P- 6 353.2826 -0.34
  361.5649 C23H71N- 3 361.5592 15.78
  420.0443 C32H6NO- 6 420.0455 -2.72
  434.2609 C32H34O- 7 434.2615 -1.5
  434.3009 C19H47O8P- 9 434.3014 -1.08
  452.2784 C21H43NO7P- 7 452.2783 0.35
  498.063 C30H12NO7- 9 498.0619 2.17
  525.3539 C36H48NP- 10 525.353 1.67
  562.1573 C37H25NO3P- 6 562.1578 -0.76
  587.1027 C37H17NO7- 4 587.1011 2.79
  609.0181 C37H8NO7P- 1 609.0044 22.54
  609.0573 C35H16NO8P- 1 609.0619 -7.52
  613.4578 C34H63NO8- 5 613.4559 3
  690.5088 C37H73NO8P- 1 690.5079 1.31
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  132.3779 90.4 6
  140.0118 132.4 8
  196.0369 66.2 4
  197.0438 64.3 4
  228.5426 46.4 3
  254.1668 61.4 4
  255.2329 6822.6 457
  256.2385 278.5 18
  256.2973 32.5 2
  256.4056 22.4 1
  256.438 75.3 5
  259.5113 46.6 3
  268.5117 39.2 2
  269.955 46.1 3
  276.2232 49.5 3
  297.4032 22.7 1
  307.3055 17.1 1
  309.0412 33.2 2
  335.1485 36.5 2
  353.2825 20.1 1
  361.5649 41.4 2
  420.0443 44.2 2
  434.2609 18.8 1
  434.3009 131.1 8
  452.2784 197.3 13
  498.063 38.1 2
  525.3539 35.7 2
  562.1573 219.4 14
  587.1027 32.3 2
  609.0181 56.3 3
  609.0573 20.1 1
  613.4578 16.5 1
  690.5088 14900.9 999
//