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MassBank Record: MSBNK-Antwerp_Univ-METOX_N107531_D0B8

1,2-Dioleoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+CH3COO]-

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

ACCESSION: MSBNK-Antwerp_Univ-METOX_N107531_D0B8
RECORD_TITLE: 1,2-Dioleoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 85-1646
AC$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$FOCUSED_ION: BASE_PEAK 223.0284
MS$FOCUSED_ION: PRECURSOR_M/Z 844.6073
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 104040
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$SPLASH: splash10-00e9-0040000900-5ac31139d438049ae350
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.142 C2H21O4- 1 109.1445 -23.62
  125.0429 C3H9O5- 2 125.0455 -21.42
  154.2551 C9H32N- 3 154.254 7.01
  187.949 C5HO6P- 1 187.9516 -14.18
  206.0558 C4H15O7P- 4 206.0561 -1.3
  255.4683 C12H64OP- 5 255.47 -6.68
  264.3314 C2H51NO9P- 6 264.3307 2.59
  279.5142 C15H67O2- 7 279.5147 -1.73
  281.2484 C18H33O2- 7 281.2486 -0.76
  282.2496 C10H36NO7- 7 282.2497 -0.4
  282.6214 C3H86O10- 7 282.6226 -4.48
  312.6183 C11H85O4P- 6 312.6191 -2.52
  339.3793 C12H53NO8- 7 339.3777 4.79
  484.4201 C33H57P- 12 484.4203 -0.55
  488.3065 C29H45O4P- 11 488.3061 0.88
  501.5058 C31H68NOP- 11 501.5044 2.86
  506.3287 C32H44NO4- 12 506.3276 2.13
  506.6075 C22H85NO7P- 10 506.6069 1.19
  507.3263 C36H43O2- 12 507.3269 -1.17
  526.1363 C41H18O- 12 526.1363 -0.05
  527.6808 C34H87O2- 1 527.6712 18.26
  549.3537 C38H48NP- 16 549.353 1.37
  562.1523 C33H24NO8- 13 562.1507 2.82
  699.4926 C38H69NO10- 13 699.4927 -0.08
  700.486 C45H67NO3P- 10 700.4864 -0.51
  712.5636 C45H76O6- 10 712.5647 -1.64
  726.5249 C44H73NO5P- 10 726.5232 2.34
  750.11 C46H23O9P- 2 750.1085 1.95
  765.4091 C44H62O9P- 2 765.4137 -6
  765.5155 C46H71NO8- 4 765.5185 -3.94
  765.5525 C40H80NO10P- 6 765.5525 -0.01
  765.5981 C42H86O9P- 7 765.6015 -4.39
  766.1015 C46H23O10P- 2 766.1034 -2.49
  766.4095 C43H61NO9P- 3 766.4089 0.75
  766.5055 C42H73NO9P- 6 766.5028 3.41
  767.3302 C45H52O9P- 2 767.3354 -6.8
  768.6318 C45H86NO8- 2 768.6359 -5.31
  769.21 C44H36NO10P- 2 769.2082 2.35
  770.5709 C43H81NO8P- 4 770.5705 0.44
  771.5754 C43H82NO8P- 5 771.5784 -3.89
  773.0705 C46H16NO10P- 1 773.0517 24.24
  773.5695 C43H82O9P- 5 773.5702 -0.85
  774.3679 C44H57NO9P- 2 774.3776 -12.53
  780.3323 C45H51NO9P- 2 780.3307 2.05
  785.5359 C46H76NO7P- 5 785.5365 -0.77
  844.6079 C46H87NO10P- 1 844.6073 0.69
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  109.142 45.2 4
  125.0429 29.7 3
  154.2551 29 3
  187.949 32.8 3
  206.0558 167.4 18
  255.4683 72.7 7
  264.3314 132.6 14
  279.5142 57 6
  281.2484 5783.1 635
  282.2496 98.4 10
  282.6214 27 2
  312.6183 143.3 15
  339.3793 14.1 1
  484.4201 259 28
  488.3065 48.2 5
  501.5058 109.1 11
  506.3287 581.8 63
  506.6075 31 3
  507.3263 230 25
  526.1363 24 2
  527.6808 187.7 20
  549.3537 45.1 4
  562.1523 25 2
  699.4926 69.3 7
  700.486 49.2 5
  712.5636 26.4 2
  726.5249 16 1
  750.11 54 5
  765.4091 21.3 2
  765.5155 83.1 9
  765.5525 52 5
  765.5981 49.2 5
  766.1015 28.9 3
  766.4095 76.6 8
  766.5055 38.1 4
  767.3302 56.3 6
  768.6318 16.2 1
  769.21 37.1 4
  770.5709 9095.9 999
  771.5754 1902.4 208
  773.0705 35 3
  773.5695 37.3 4
  774.3679 36.9 4
  780.3323 19 2
  785.5359 234.3 25
  844.6079 413.6 45
//

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