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MassBank Record: MSBNK-Antwerp_Univ-METOX_N107717_9EE2

1-hexadecanoyl-2--(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+

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

ACCESSION: MSBNK-Antwerp_Univ-METOX_N107717_9EE2
RECORD_TITLE: 1-hexadecanoyl-2--(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1595
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.242 min
AC$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$FOCUSED_ION: BASE_PEAK 782.5731
MS$FOCUSED_ION: PRECURSOR_M/Z 804.5514
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1805032
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$SPLASH: splash10-0udi-0000000090-adc06fdd46f2b1dffe24
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0724 C4H9N+ 1 71.073 -8.36
  86.0972 C5H12N+ 1 86.0964 8.73
  146.9816 C2H5NaO4P+ 5 146.9818 -1.33
  237.0797 C14H15NaP+ 8 237.0804 -2.77
  238.0811 C10H15NaO5+ 13 238.0812 -0.38
  311.0995 C14H17NO7+ 11 311.1 -1.33
  385.1173 C19H23NaO5P+ 13 385.1175 -0.59
  548.3105 C32H45NaO6+ 19 548.3108 -0.63
  599.5029 C39H67O4+ 20 599.5034 -0.74
  600.5111 C39H68O4+ 19 600.5112 -0.26
  621.4867 C41H65O4+ 20 621.4877 -1.66
  622.4892 C32H72NaO7P+ 20 622.4908 -2.57
  745.4798 C43H70O8P+ 7 745.4803 -0.67
  746.4829 C41H72NaO8P+ 8 746.4857 -3.77
  804.5538 C44H80NNaO8P+ 1 804.5514 3
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  71.0724 270.1 1
  86.0972 1987.4 8
  146.9816 2491.3 10
  237.0797 10746.2 44
  238.0811 1103.2 4
  311.0995 793 3
  385.1173 316.9 1
  548.3105 419.9 1
  599.5029 782 3
  600.5111 265.4 1
  621.4867 12253.9 50
  622.4892 1312.5 5
  745.4798 19847.3 81
  746.4829 2670.7 11
  804.5538 242272 999
//

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