ACCESSION: MSBNK-Antwerp_Univ-METOX_N107432_187B
RECORD_TITLE: 1,2-diheptadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+CH3COO]-
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 1074

CH$NAME: 1,2-diheptadecanoyl-sn-glycero-3-phosphocholine
CH$NAME: [(2R)-2,3-di(heptadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₄₂H₈₄NO₈P
CH$EXACT_MASS: 761.5935
CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/t40-/m1/s1
CH$LINK: CHEBI 140861
CH$LINK: LIPIDMAPS LMGP01010707
CH$LINK: PUBCHEM CID:24778784
CH$LINK: INCHIKEY RTWAYAIMWLNAJW-RRHRGVEJSA-N
CH$LINK: CHEMSPIDER 24822420

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1646
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.167 min
AC$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$FOCUSED_ION: BASE_PEAK 223.0281
MS$FOCUSED_ION: PRECURSOR_M/Z 820.6073
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 131744
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$SPLASH: splash10-014i-0090000000-26e6ef908699e61368a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9583 O3P- 1 78.9591 -9.48
  78.9817 H2NO2P- 1 78.9829 -14.36
  120.2187 CH30NO4- 1 120.218 5.67
  131.6582 H85NO2- 1 131.6586 -2.65
  148.2253 C3H32O5- 2 148.2255 -1.26
  162.4396 C6H59P- 1 162.436 22.27
  168.0415 CH13O7P- 4 168.0404 6.22
  168.2325 C9H30NO- 3 168.2333 -4.59
  179.5653 C5H73NO2- 3 179.5647 3.57
  201.6211 C9H79N- 3 201.6218 -3.28
  204.2797 C7H41O3P- 4 204.2799 -0.89
  217.3286 C2H50O7P- 5 217.33 -6.19
  218.306 C11H40NO2- 6 218.3065 -2.03
  219.4103 H59O10- 6 219.4114 -5.08
  224.0669 C4H17O8P- 7 224.0667 1.07
  240.0703 C15H13OP- 3 240.071 -2.51
  244.0724 C7H17O7P- 5 244.0717 2.83
  259.0787 C4H20O10P- 7 259.08 -4.8
  267.5602 C11H73NO3- 6 267.5596 2.35
  267.5908 C2H84O8P- 8 267.5909 -0.39
  267.6775 C15H87- 1 267.6813 -14.26
  269.2483 C17H33O2- 7 269.2486 -0.94
  270.2523 C10H39O5P- 7 270.2541 -6.53
  271.2625 C10H40O5P- 6 271.2619 2.44
  272.2884 C6H42NO9- 5 272.2865 6.89
  273.2248 C5H38O9P- 7 273.2259 -4
  288.2748 C13H38NO5- 6 288.2755 -2.66
  293.9966 C15H5NO4P- 6 293.9962 1.48
  317.1475 C14H23NO7- 9 317.148 -1.73
  333.2853 C15H41O7- 8 333.2858 -1.56
  342.3679 C12H55O7P- 6 342.3691 -3.61
  405.4427 C22H62O3P- 11 405.4442 -3.77
  427.0318 C31H8OP- 9 427.0318 -0.05
  457.0088 C34H4NP- 12 457.0087 0.26
  471.0196 C32H8O3P- 13 471.0217 -4.37
  476.3188 C31H42NO3- 11 476.317 3.84
  491.3677 C22H53NO10- 12 491.3675 0.46
  494.3221 C21H51O10P- 12 494.3225 -0.82
  499.0242 C33H7O6- 10 499.0248 -1.22
  518.382 C28H54O8- 12 518.3824 -0.76
  534.5805 C30H78O6- 11 534.5804 0.16
  741.5675 C42H80NO7P- 6 741.5678 -0.32
  746.5685 C41H81NO8P- 4 746.5705 -2.7
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  78.9583 348.8 15
  78.9817 39 1
  120.2187 131.1 5
  131.6582 36.4 1
  148.2253 65.2 2
  162.4396 27.5 1
  168.0415 224.7 9
  168.2325 50 2
  179.5653 47.1 2
  201.6211 27.6 1
  204.2797 24.2 1
  217.3286 45.1 2
  218.306 54.4 2
  219.4103 29.8 1
  224.0669 131.8 5
  240.0703 88.7 3
  244.0724 42 1
  259.0787 23.8 1
  267.5602 28.2 1
  267.5908 33.6 1
  267.6775 47 2
  269.2483 22459.8 999
  270.2523 1398.2 62
  271.2625 43.5 1
  272.2884 42.1 1
  273.2248 26 1
  288.2748 23.8 1
  293.9966 39.6 1
  317.1475 66.3 2
  333.2853 28 1
  342.3679 43.3 1
  405.4427 27.2 1
  427.0318 24.2 1
  457.0088 109.7 4
  471.0196 229 10
  476.3188 140.6 6
  491.3677 50.9 2
  494.3221 524.5 23
  499.0242 46.8 2
  518.382 34.7 1
  534.5805 46.2 2
  741.5675 24.6 1
  746.5685 306.1 13
//