ACCESSION: MSBNK-Antwerp_Univ-METOX_N107531_187B
RECORD_TITLE: 1,2-Dioleoyl-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 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 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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1634
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.169 min
AC$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 223.0291
MS$FOCUSED_ION: PRECURSOR_M/Z 844.6073
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 98118
MS$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$SPLASH: splash10-001i-0090000000-2842028afab0e0718ade
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.97 C2OP- 1 70.9692 10.59
78.9594 O3P- 1 78.9591 4.74
120.1579 H24O6- 2 120.1578 0.84
154.6653 C3H86O2- 1 154.6633 12.53
168.0442 C4H11NO4P- 4 168.0431 6.41
188.3607 CH50NO7- 3 188.3593 7.81
190.2409 C9H35OP- 4 190.2431 -11.38
224.0686 C11H12O5- 6 224.069 -2.08
225.0876 C8H18O5P- 7 225.0897 -9.57
272.0792 C11H14NO7- 7 272.0776 5.95
279.5413 C5H75O9- 6 279.5417 -1.38
279.5744 C16H73N- 7 279.5748 -1.58
279.6727 C15H85N- 2 279.6688 14
281.2492 C14H36NO2P- 6 281.2489 1.01
282.2508 C10H36NO7- 8 282.2497 3.76
282.3768 C7H54O9- 6 282.3773 -1.92
282.5458 C11H72NO4- 6 282.5467 -3.28
283.5925 C12H77NO3- 6 283.5909 5.79
423.2051 C25H29NO5- 11 423.2051 0.03
435.2507 C21H40O7P- 9 435.2517 -2.26
458.5844 C25H78O5- 12 458.5855 -2.38
488.3164 C32H42NO3- 10 488.317 -1.3
489.1994 C33H30O2P- 10 489.1989 0.97
489.3137 C29H46O4P- 11 489.3139 -0.49
505.5007 C30H68NO2P- 12 505.4993 2.75
506.3249 C29H46O7- 10 506.3249 0.01
550.108 C38H16NO4- 12 550.1085 -0.95
567.6428 C39H83O- 9 567.6449 -3.68
577.951 C35HNO7P- 5 577.9496 2.41
657.3255 C46H43NO3- 10 657.3248 0.96
660.2885 C41H43NO5P- 13 660.2884 0.03
768.2017 C44H35NO10P- 2 768.2004 1.63
770.5704 C43H81NO8P- 4 770.5705 -0.19
771.5744 C43H82NO8P- 5 771.5784 -5.1
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
70.97 34.8 2
78.9594 245.2 14
120.1579 59.1 3
154.6653 43.2 2
168.0442 464.9 27
188.3607 23 1
190.2409 93.9 5
224.0686 170.1 10
225.0876 26.5 1
272.0792 153.8 9
279.5413 51.8 3
279.5744 22 1
279.6727 59.6 3
281.2492 16749.6 999
282.2508 816.3 48
282.3768 52.2 3
282.5458 46 2
283.5925 40.3 2
423.2051 30.2 1
435.2507 50.3 3
458.5844 149 8
488.3164 209 12
489.1994 44 2
489.3137 104 6
505.5007 63.2 3
506.3249 215.6 12
550.108 30.2 1
567.6428 25.8 1
577.951 41 2
657.3255 47 2
660.2885 36 2
768.2017 33.5 1
770.5704 181 10
771.5744 94.3 5
//
