ACCESSION: MSBNK-Antwerp_Univ-METOX_N107416_2347
RECORD_TITLE: 1,2-diheptadecanoyl-sn-glycero-3-phosphocholine; 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 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 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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1659
AC$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$FOCUSED_ION: BASE_PEAK 762.6035
MS$FOCUSED_ION: PRECURSOR_M/Z 784.5827
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 99864
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$SPLASH: splash10-0002-6900021000-8aa66dbea307a54c3d2f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0715 C2H10NNa+ 3 71.0705 13.41
  71.0858 CH14NP+ 2 71.0858 -0.5
  81.0704 C2H12NP+ 2 81.0702 2.38
  83.0857 C2H14NP+ 2 83.0858 -1.24
  85.1009 C6H13+ 3 85.1012 -3.17
  86.0963 C5H12N+ 1 86.0964 -1.95
  95.0857 C7H11+ 3 95.0855 1.39
  97.101 C7H13+ 5 97.1012 -1.33
  99.0796 C6H11O+ 4 99.0804 -8.95
  109.1016 C4H16NP+ 3 109.1015 1.08
  123.1173 C5H18NP+ 6 123.1171 1.31
  137.1318 C10H17+ 5 137.1325 -4.87
  139.1503 CH24NaO5+ 3 139.1516 -9.65
  146.9815 C2H5NaO4P+ 5 146.9818 -1.84
  207.9246 CNNaO8P+ 1 207.9254 -3.62
  235.2398 C10H36O3P+ 10 235.2397 0.49
  253.2529 C13H36NOP+ 11 253.2529 -0.21
  298.9532 C17O4P+ 4 298.9529 1.24
  300.2629 C16H37NaO3+ 13 300.2635 -2.12
  312.9918 C22HO3+ 13 312.992 -0.64
  420.9663 C25H3NaO4P+ 9 420.9661 0.35
  434.2691 C28H36NO3+ 17 434.269 0.24
  455.2537 C22H41NaO6P+ 21 455.2533 0.82
  492.342 C27H49NaO6+ 17 492.3421 -0.25
  492.6216 C29H83NOP+ 9 492.6207 1.84
  495.2561 C36H33NO+ 16 495.2557 0.97
  508.2764 C34H39NOP+ 17 508.2764 0.12
  514.3276 C25H50NNaO6P+ 18 514.3268 1.6
  579.5349 C38H70NNaO+ 17 579.535 -0.05
  580.5399 C35H73NaO4+ 17 580.5401 -0.35
  601.5178 C33H73NNaO4P+ 20 601.5169 1.37
  602.5136 C38H68NO4+ 22 602.5143 -1.12
  725.5161 C42H72NNaO7+ 6 725.5201 -5.56
  726.5116 C40H73NO8P+ 8 726.5068 6.55
  784.5681 C42H84NNaO8P+ 1 784.5827 -18.52
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  71.0715 482.9 42
  71.0858 705.8 61
  81.0704 1346 117
  83.0857 319.9 27
  85.1009 593.8 51
  86.0963 3876.5 338
  95.0857 1048.3 91
  97.101 513.8 44
  99.0796 118.5 10
  109.1016 557.4 48
  123.1173 259.5 22
  137.1318 250.2 21
  139.1503 238.2 20
  146.9815 11448.7 999
  207.9246 67.4 5
  235.2398 215.6 18
  253.2529 185.7 16
  298.9532 27.4 2
  300.2629 66.5 5
  312.9918 74.8 6
  420.9663 84.5 7
  434.2691 133.2 11
  455.2537 610.6 53
  492.342 140.3 12
  492.6216 63.4 5
  495.2561 47.1 4
  508.2764 85.8 7
  514.3276 57.2 4
  579.5349 2672.8 233
  580.5399 438.7 38
  601.5178 1338 116
  602.5136 266.9 23
  725.5161 113.1 9
  726.5116 54.9 4
  784.5681 31.2 2
//