ACCESSION: MSBNK-Antwerp_Univ-METOX_N107516_CC60
RECORD_TITLE: 1,2-Dioleoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1285
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.239 min
AC$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 70141
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$SPLASH: splash10-0a4i-1100002390-a5c2d86fba8eb7550234
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0721 C4H9N+ 2 71.073 -11.78
  83.0853 C6H11+ 3 83.0855 -2.59
  86.0971 C5H12N+ 1 86.0964 7.85
  87.0424 C2H8NaO2+ 3 87.0417 8.16
  111.1157 C2H19NNaP+ 5 111.1147 8.86
  146.981 C2H5NaO4P+ 6 146.9818 -5.39
  245.2296 C9H34NaO5+ 13 245.2298 -1.01
  467.2489 C22H38NNaO8+ 18 467.249 -0.17
  504.3461 C33H46NO3+ 20 504.3472 -2.18
  526.3234 C35H45NOP+ 18 526.3233 0.22
  535.4744 C37H61NO+ 18 535.4748 -0.67
  551.5043 C31H70NO4P+ 17 551.5037 1.17
  603.5347 C39H71O4+ 19 603.5347 -0.05
  625.5188 C41H69O4+ 20 625.519 -0.31
  626.0024 C39H7NaO8+ 14 626.0033 -1.43
  626.5248 C35H74NNaO4P+ 22 626.5248 0.13
  645.236 C39H35NO8+ 17 645.2357 0.38
  735.3153 C44H48O8P+ 4 735.3081 9.69
  749.5114 C43H74O8P+ 7 749.5116 -0.25
  750.5166 C41H76NaO8P+ 7 750.517 -0.56
  808.5837 C44H84NNaO8P+ 1 808.5827 1.24
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  71.0721 167.8 20
  83.0853 26.3 3
  86.0971 1147.4 140
  87.0424 153.4 18
  111.1157 71.1 8
  146.981 1063 130
  245.2296 73.5 9
  467.2489 85.2 10
  504.3461 58.3 7
  526.3234 123.5 15
  535.4744 23.4 2
  551.5043 47.3 5
  603.5347 313.4 38
  625.5188 1948.4 238
  626.0024 118.4 14
  626.5248 205.8 25
  645.236 78.7 9
  735.3153 57.8 7
  749.5114 2555 313
  750.5166 727.2 89
  808.5837 8146.7 999
//