ACCESSION: MSBNK-Antwerp_Univ-METOX_N107517_9EE2
RECORD_TITLE: 1,2-Dioleoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 10eV; 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 1075
CH$NAME: 1,2-Dioleoyl-sn-glycero-3-phosphocholine
CH$NAME: [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C44H84NO8P
CH$EXACT_MASS: 785.5935
CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
CH$IUPAC: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/b22-20-,23-21-/t42-/m1/s1
CH$LINK: CHEBI
74669
CH$LINK: LIPIDMAPS
LMGP01010890
CH$LINK: PUBCHEM
CID:10350317
CH$LINK: INCHIKEY
SNKAWJBJQDLSFF-NVKMUCNASA-N
CH$LINK: CHEMSPIDER
8525772
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 80-1453
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.185 min
AC$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 786.6035
MS$FOCUSED_ION: PRECURSOR_M/Z 808.5827
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 114140
MS$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$SPLASH: splash10-0a4i-0000000190-aff485cdb39ddaa58404
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
80.0327 CH6NO3+ 1 80.0342 -19
83.0851 C6H11+ 4 83.0855 -5.7
86.0973 C5H12N+ 1 86.0964 9.66
123.1161 C9H15+ 5 123.1168 -6.06
146.9823 C2H5NaO4P+ 5 146.9818 3.51
147.0913 C5H17NaOP+ 3 147.0909 2.35
334.3026 C10H48NaO7P+ 11 334.303 -1.09
467.2519 C24H37NO8+ 20 467.2514 1.08
537.4806 C34H66O2P+ 17 537.4795 2.03
549.4845 C33H66NaO4+ 17 549.4853 -1.54
578.9478 C39O5P+ 6 578.9478 0.09
603.5353 C35H74NO4P+ 19 603.535 0.53
604.5373 C30H78NaO7P+ 18 604.5377 -0.77
625.5149 C32H75NaO7P+ 19 625.5143 1.06
626.5238 C39H71NaO4+ 19 626.5245 -1.02
660.9573 C44HNNaO4P+ 4 660.9535 5.69
727.2161 C44H34NNaO8+ 4 727.2177 -2.21
749.5103 C41H75NaO8P+ 7 749.5092 1.49
750.5135 C41H76NaO8P+ 8 750.517 -4.61
750.583 C42H81NNaO8+ 6 750.5854 -3.3
808.5834 C44H84NNaO8P+ 1 808.5827 0.85
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
80.0327 50.1 2
83.0851 93.2 4
86.0973 284 14
123.1161 61.4 3
146.9823 485 24
147.0913 67 3
334.3026 166.2 8
467.2519 60.5 3
537.4806 136 6
549.4845 58.2 2
578.9478 65.1 3
603.5353 369.6 18
604.5373 183.8 9
625.5149 904.1 44
626.5238 146.3 7
660.9573 72.9 3
727.2161 49.4 2
749.5103 1917.5 95
750.5135 364.8 18
750.583 85.2 4
808.5834 20113.1 999
//
