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MassBank Record: MSBNK-Antwerp_Univ-METOX_N107606_FB57

1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+

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

ACCESSION: MSBNK-Antwerp_Univ-METOX_N107606_FB57
RECORD_TITLE: 1-hexadecanoyl-2-(9Z-octadecenoyl)-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 1076

CH$NAME: 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine
CH$NAME: 1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine
CH$NAME: [(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C42H82NO8P
CH$EXACT_MASS: 759.5778
CH$SMILES: [C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1
CH$LINK: CAS 70778-75-5
CH$LINK: CHEBI 73001
CH$LINK: LIPIDMAPS LMGP01010005
CH$LINK: PUBCHEM CID:5497103
CH$LINK: INCHIKEY WTJKGGKOPKCXLL-VYOBOKEXSA-N
CH$LINK: CHEMSPIDER 4593686

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1639
AC$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$FOCUSED_ION: BASE_PEAK 760.5874
MS$FOCUSED_ION: PRECURSOR_M/Z 760.5851
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1326087
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$SPLASH: splash10-001i-1900000000-8a9757579192bf67fcae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0726 C4H9N+ 1 71.073 -4.31
  86.0967 C5H12N+ 1 86.0964 2.63
  87.1001 C2H15O3+ 1 87.1016 -17.29
  98.9843 H4O4P+ 1 98.9842 1.52
  104.1064 C5H14NO+ 2 104.107 -5.24
  124.9996 C2H6O4P+ 3 124.9998 -1.51
  166.063 C5H13NO3P+ 4 166.0628 1.57
  184.0738 C5H15NO4P+ 4 184.0733 2.5
  185.077 C2H18O7P+ 4 185.0785 -8.19
  207.0326 C13H5NO2+ 5 207.0315 5.28
  223.0634 C14H9NO2+ 5 223.0628 2.97
  266.9999 C18H4OP+ 4 266.9994 1.69
  281.051 C20H10P+ 6 281.0515 -1.64
  282.0504 C9H15O8P+ 7 282.0499 1.62
  341.0195 C17H10O6P+ 6 341.021 -4.36
  355.071 C19H16O5P+ 6 355.073 -5.48
  478.3354 C32H47OP+ 9 478.3359 -0.95
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  71.0726 1404.5 5
  86.0967 32026.6 134
  87.1001 446.6 1
  98.9843 1142.5 4
  104.1064 3312.5 13
  124.9996 12063.2 50
  166.063 1494.8 6
  184.0738 238331.3 999
  185.077 4405.3 18
  207.0326 1446.6 6
  223.0634 721.1 3
  266.9999 922.4 3
  281.051 1045.8 4
  282.0504 305.6 1
  341.0195 482.1 2
  355.071 707 2
  478.3354 354.6 1
//

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