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MassBank Record: MSBNK-Antwerp_Univ-METOX_N107717_CC60

1-hexadecanoyl-2--(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+

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

ACCESSION: MSBNK-Antwerp_Univ-METOX_N107717_CC60
RECORD_TITLE: 1-hexadecanoyl-2--(5Z,8Z,11Z,14Z-eicosatetraenoyl)-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1692
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.241 min
AC$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$FOCUSED_ION: BASE_PEAK 782.5736
MS$FOCUSED_ION: PRECURSOR_M/Z 804.5514
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1715430
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$SPLASH: splash10-0udi-0010003490-52b52de0a91a0322e875
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0546 C2H10NP+ 2 79.0545 0.26
  81.0696 C6H9+ 3 81.0699 -3.81
  86.0965 C5H12N+ 1 86.0964 1.06
  95.0835 CH15NNaP+ 5 95.0834 1.21
  117.0689 C9H9+ 5 117.0699 -8.13
  121.1022 C5H16NP+ 3 121.1015 5.87
  123.1153 C3H19NNaP+ 5 123.1147 4.56
  146.9814 C2H5NaO4P+ 5 146.9818 -2.32
  171.1161 C13H15+ 7 171.1168 -4.14
  184.0742 C5H15NO4P+ 7 184.0733 5.01
  237.0795 C14H15NaP+ 9 237.0804 -3.45
  238.0808 C10H15NaO5+ 13 238.0812 -1.66
  239.237 C16H31O+ 9 239.2369 0.3
  281.0494 C18H11NaP+ 10 281.0491 1.05
  311.0991 C22H16P+ 13 311.0984 2.11
  312.1006 C14H19NO5P+ 14 312.0995 3.52
  313.2735 C19H37O3+ 14 313.2737 -0.8
  314.2747 C11H40NO8+ 12 314.2748 -0.38
  355.0699 C17H17NaO5P+ 11 355.0706 -1.96
  356.0705 C25H10NO2+ 14 356.0706 -0.35
  371.0998 C19H17NO7+ 14 371.1 -0.5
  372.1015 C26H14NO2+ 14 372.1019 -1.13
  415.2259 C28H31O3+ 18 415.2268 -2.07
  441.2392 C28H34NaO3+ 18 441.24 -1.92
  478.3293 C24H49NO6P+ 17 478.3292 0.12
  489.2375 C25H39NaO6P+ 21 489.2376 -0.33
  500.315 C33H42NO3+ 20 500.3159 -1.9
  533.4507 C25H67NaO7P+ 17 533.4517 -1.89
  548.3079 C37H43NOP+ 18 548.3077 0.36
  549.3169 C37H44NOP+ 18 549.3155 2.56
  599.5055 C42H65NO+ 19 599.5061 -0.95
  600.5122 C35H71NO4P+ 19 600.5115 1.13
  621.4871 C41H65O4+ 20 621.4877 -0.98
  622.4888 C41H67O2P+ 20 622.4873 2.44
  745.4798 C43H70O8P+ 7 745.4803 -0.61
  746.4831 C41H72NaO8P+ 8 746.4857 -3.54
  747.4854 C42H70NO8P+ 8 747.4834 2.74
  804.5542 C44H80NNaO8P+ 1 804.5514 3.57
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  79.0546 289.2 2
  81.0696 217.1 1
  86.0965 14098.2 98
  95.0835 177.9 1
  117.0689 155.4 1
  121.1022 523.1 3
  123.1153 292.9 2
  146.9814 12746.3 88
  171.1161 149.4 1
  184.0742 211.8 1
  237.0795 19022.4 132
  238.0808 2233.4 15
  239.237 225 1
  281.0494 318.9 2
  311.0991 941.2 6
  312.1006 191.5 1
  313.2735 1479.9 10
  314.2747 144.4 1
  355.0699 265 1
  356.0705 149.1 1
  371.0998 159.2 1
  372.1015 179.8 1
  415.2259 200.6 1
  441.2392 584 4
  478.3293 749.5 5
  489.2375 884 6
  500.315 265 1
  533.4507 152.8 1
  548.3079 332.1 2
  549.3169 188.2 1
  599.5055 4279.2 29
  600.5122 344 2
  621.4871 50790.7 354
  622.4888 6796.7 47
  745.4798 62083.4 432
  746.4831 9627.4 67
  747.4854 238 1
  804.5542 143276.6 999
//

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