ACCESSION: MSBNK-Antwerp_Univ-METOX_N107406_EF88
RECORD_TITLE: 1,2-diheptadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+
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 1074

CH$NAME: 1,2-diheptadecanoyl-sn-glycero-3-phosphocholine
CH$NAME: [(2R)-2,3-di(heptadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₄₂H₈₄NO₈P
CH$EXACT_MASS: 761.5935
CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/t40-/m1/s1
CH$LINK: CHEBI 140861
CH$LINK: LIPIDMAPS LMGP01010707
CH$LINK: PUBCHEM CID:24778784
CH$LINK: INCHIKEY RTWAYAIMWLNAJW-RRHRGVEJSA-N
CH$LINK: CHEMSPIDER 24822420

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1141
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.157 min
AC$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$FOCUSED_ION: BASE_PEAK 762.6033
MS$FOCUSED_ION: PRECURSOR_M/Z 762.6007
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 386956
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$SPLASH: splash10-001i-0900000100-11166e28c7c765c215dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.071 CH11O3+ 1 71.0703 10.16
  73.0646 C4H9O+ 2 73.0648 -2.65
  80.9739 H2O3P+ 1 80.9736 3.98
  86.0963 C5H12N+ 1 86.0964 -1.46
  98.9847 H4O4P+ 2 98.9842 5.49
  104.1071 C5H14NO+ 1 104.107 1.1
  124.9987 C2H6O4P+ 1 124.9998 -9.02
  184.0735 C5H15NO4P+ 4 184.0733 1.01
  185.0754 C9H14O2P+ 2 185.0726 15.38
  283.225 C10H36O6P+ 6 283.2244 2
  492.3396 C32H47NOP+ 8 492.339 1.3
  510.3536 C29H50O7+ 9 510.3551 -2.88
  579.5353 C33H74NO4P+ 8 579.535 0.51
  762.6013 C42H85NO8P+ 1 762.6007 0.72
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  71.071 194.2 2
  73.0646 75.9 1
  80.9739 140.8 1
  86.0963 2694.4 36
  98.9847 412.6 5
  104.1071 317.2 4
  124.9987 897.9 12
  184.0735 73404.3 999
  185.0754 1773.5 24
  283.225 81.2 1
  492.3396 234.3 3
  510.3536 169.3 2
  579.5353 90.9 1
  762.6013 15178.8 206
//