ACCESSION: MSBNK-Antwerp_Univ-METOX_N107517_2347
RECORD_TITLE: 1,2-Dioleoyl-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-750
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.235 min
AC$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$FOCUSED_ION: BASE_PEAK 786.6033
MS$FOCUSED_ION: PRECURSOR_M/Z 808.5827
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 51370
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$SPLASH: splash10-0002-5900004000-0fe9b1588c2889074cb0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0734 C4H9N+ 1 71.073 5.77
  79.0554 C2H10NP+ 2 79.0545 10.93
  81.0708 C2H12NP+ 2 81.0702 7.8
  81.5401 CH69+ 1 81.5394 8.46
  83.0856 C6H11+ 2 83.0855 0.6
  85.065 CH12NOP+ 2 85.0651 -1.68
  86.0957 C5H12N+ 3 86.0964 -8.5
  93.0694 C7H9+ 5 93.0699 -4.89
  95.0842 CH15NNaP+ 5 95.0834 7.97
  97.1006 C7H13+ 5 97.1012 -5.78
  101.0966 C2H16NOP+ 2 101.0964 2.34
  109.1002 C8H13+ 5 109.1012 -9.17
  111.0789 CH15NNaOP+ 5 111.0783 5.1
  121.102 C5H16NP+ 4 121.1015 4.15
  135.1141 C8H16Na+ 6 135.1144 -2.29
  137.1317 C10H17+ 5 137.1325 -5.71
  146.9821 C2H5NaO4P+ 5 146.9818 2.28
  153.126 C4H21NNaOP+ 6 153.1253 4.28
  166.1654 C4H24NO5+ 7 166.1649 3.04
  167.0351 C4H10NO4P+ 7 167.0342 5.53
  183.1713 C10H24NaO+ 7 183.1719 -3.72
  191.1778 C8H27NNaP+ 6 191.1773 2.19
  205.1953 C11H28NP+ 9 205.1954 -0.37
  247.2425 C14H34NP+ 13 247.2423 0.5
  265.2516 C18H33O+ 9 265.2526 -3.64
  441.235 C22H35NO8+ 19 441.2357 -1.6
  465.2042 C25H33NNaO4P+ 13 465.2039 0.48
  467.251 C24H37NO8+ 20 467.2514 -0.85
  506.6602 C34H84N+ 1 506.6598 0.74
  603.5355 C35H74NO4P+ 19 603.535 0.81
  604.5366 C30H78NaO7P+ 19 604.5377 -1.9
  604.6196 C34H84O7+ 11 604.6212 -2.56
  625.5217 C44H67NO+ 18 625.5217 -0.03
  626.5302 C44H68NO+ 18 626.5295 1.09
  717.295 C42H47NaO7P+ 4 717.2952 -0.26
  719.0955 C43H21NaO8P+ 2 719.0866 12.31
  749.5045 C41H75NaO8P+ 8 749.5092 -6.29
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  71.0734 165.1 39
  79.0554 95.6 22
  81.0708 137.5 32
  81.5401 43.4 10
  83.0856 520 124
  85.065 137.3 32
  86.0957 1765.4 421
  93.0694 201 47
  95.0842 321.8 76
  97.1006 325.3 77
  101.0966 104.4 24
  109.1002 268.4 64
  111.0789 42 10
  121.102 535 127
  135.1141 149.3 35
  137.1317 288.1 68
  146.9821 4186 999
  153.126 234 55
  166.1654 81.8 19
  167.0351 44.3 10
  183.1713 77 18
  191.1778 96.6 23
  205.1953 204.2 48
  247.2425 40.3 9
  265.2516 230.9 55
  441.235 106.3 25
  465.2042 102.8 24
  467.251 286.2 68
  506.6602 53.5 12
  603.5355 1470.7 350
  604.5366 160.6 38
  604.6196 164.9 39
  625.5217 1412.7 337
  626.5302 181.8 43
  717.295 45.7 10
  719.0955 70.5 16
  749.5045 149.2 35
//