ACCESSION: MSBNK-Antwerp_Univ-METOX_N107706_FB57
RECORD_TITLE: 1-hexadecanoyl-2--(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 40eV; 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 1077
CH$NAME: 1-hexadecanoyl-2--(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine
CH$NAME: PC(16:0/20:4(5Z,8Z,11Z,14Z))
CH$NAME: [(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C44H80NO8P
CH$EXACT_MASS: 781.5622
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
CH$IUPAC: InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,29,31,42H,6-13,15,17-19,22,24,26-28,30,32-41H2,1-5H3/b16-14-,21-20-,25-23-,31-29-/t42-/m1/s1
CH$LINK: CHEBI
73003
CH$LINK: LIPIDMAPS
LMGP01010007
CH$LINK: PUBCHEM
CID:10747814
CH$LINK: INCHIKEY
IIZPXYDJLKNOIY-JXPKJXOSSA-N
CH$LINK: CHEMSPIDER
8923140
AC$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 70-1668
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.310 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$FOCUSED_ION: BASE_PEAK 782.5716
MS$FOCUSED_ION: PRECURSOR_M/Z 782.5694
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2649488
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-1900000000-79e37cc6aee8e23df3e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0728 C4H9N+ 1 71.073 -1.54
80.9736 H2O3P+ 1 80.9736 -0.27
86.0967 C5H12N+ 1 86.0964 2.82
87.0996 C2H15O3+ 1 87.1016 -22.45
98.9844 H4O4P+ 2 98.9842 2.53
104.1071 C5H14NO+ 1 104.107 0.79
124.9997 C2H6O4P+ 3 124.9998 -1.18
166.0628 C5H13NO3P+ 4 166.0628 0.21
184.0734 C5H15NO4P+ 4 184.0733 0.4
185.0765 C2H18O7P+ 4 185.0785 -10.51
313.2778 C22H35N+ 7 313.2764 4.59
478.3274 C28H46O6+ 9 478.3289 -3.14
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
71.0728 3036.6 6
80.9736 900.6 1
86.0967 59711.2 120
87.0996 918.9 1
98.9844 2963 5
104.1071 4079.9 8
124.9997 21687.6 43
166.0628 2747.7 5
184.0734 495552.4 999
185.0765 8174.2 16
313.2778 542.5 1
478.3274 620.7 1
//
