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MassBank Record: MSBNK-Antwerp_Univ-METOX_N107531_3B51

1,2-Dioleoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+CH3COO]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Antwerp_Univ-METOX_N107531_3B51
RECORD_TITLE: 1,2-Dioleoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 90-1655
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.166 min
AC$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$FOCUSED_ION: BASE_PEAK 223.0294
MS$FOCUSED_ION: PRECURSOR_M/Z 844.6073
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 103905
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$SPLASH: splash10-00dl-0020000950-e23babe288761d9ae4af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.4023 C5H51N- 2 125.4027 -3.45
  281.2495 C14H36NO2P- 6 281.2489 2.13
  282.2562 C18H34O2- 7 282.2564 -0.78
  282.3091 C8H44NO8- 5 282.3072 6.67
  282.6395 C10H84NO4- 3 282.6406 -3.98
  400.1216 C25H21O3P- 9 400.1234 -4.43
  413.4568 C24H61O4- 9 413.4575 -1.86
  413.5079 C14H71NO10- 11 413.5083 -1.12
  436.627 C23H82NO4- 9 436.6249 4.75
  477.0376 C24H14O9P- 10 477.0381 -1.09
  506.3232 C22H51O10P- 11 506.3225 1.28
  558.2895 C35H43O4P- 13 558.2904 -1.69
  572.5728 C29H81O7P- 12 572.5725 0.44
  759.9366 C46H3NO10P- 1 759.95 -17.67
  765.2647 C43H44NO10P- 4 765.2708 -7.97
  765.3901 C46H55NO9- 4 765.3882 2.39
  766.1018 C46H23O10P- 2 766.1034 -2.09
  766.2177 C45H37NO9P- 2 766.2211 -4.45
  766.4006 C46H56NO9- 4 766.3961 5.87
  767.1104 C46H24O10P- 2 767.1113 -1.08
  770.5714 C43H81NO8P- 4 770.5705 1.08
  771.5745 C43H82NO8P- 5 771.5784 -5.04
  772.3138 C46H46NO10- 3 772.3127 1.43
  772.5074 C45H73O8P- 6 772.5049 3.24
  772.62 C44H87NO7P- 4 772.6226 -3.31
  773.2278 C44H40NO10P- 1 773.2395 -15.23
  774.2399 C44H41NO10P- 1 774.2474 -9.57
  785.533 C43H78O10P- 5 785.5338 -0.97
  786.3749 C45H57NO9P- 2 786.3776 -3.43
  844.6088 C46H87NO10P- 1 844.6073 1.81
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  125.4023 143.6 18
  281.2495 1952.8 255
  282.2562 293.2 38
  282.3091 18.6 2
  282.6395 62 8
  400.1216 31.4 4
  413.4568 220.1 28
  413.5079 22.1 2
  436.627 113.4 14
  477.0376 26 3
  506.3232 118.9 15
  558.2895 60.5 7
  572.5728 22.4 2
  759.9366 31 4
  765.2647 13 1
  765.3901 39.6 5
  766.1018 23.4 3
  766.2177 21.6 2
  766.4006 29.1 3
  767.1104 47 6
  770.5714 7648.3 999
  771.5745 1313 171
  772.3138 73.4 9
  772.5074 66 8
  772.62 60.2 7
  773.2278 38.9 5
  774.2399 50 6
  785.533 82.2 10
  786.3749 24.1 3
  844.6088 6076.4 793
//

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