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MassBank Record: MSBNK-Antwerp_Univ-METOX_N107406_FB57

1,2-diheptadecanoyl-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_N107406_FB57
RECORD_TITLE: 1,2-diheptadecanoyl-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1041
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.154 min
AC$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$FOCUSED_ION: BASE_PEAK 762.603
MS$FOCUSED_ION: PRECURSOR_M/Z 762.6007
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 371195
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$SPLASH: splash10-001i-1900000000-95d85cb4f9bd987de8c9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0722 C4H9N+ 1 71.073 -10.83
  71.0868 CH14NP+ 2 71.0858 13.53
  73.051 C3H7NO+ 2 73.0522 -16.07
  86.0966 C5H12N+ 1 86.0964 1.97
  89.0609 H12NO2P+ 2 89.06 10.44
  95.0843 H16O3P+ 3 95.0832 12.27
  98.9839 H4O4P+ 1 98.9842 -2.24
  104.1067 C5H14NO+ 2 104.107 -2.62
  105.1132 C2H17O4+ 2 105.1121 10.45
  124.9997 C2H6O4P+ 3 124.9998 -0.65
  139.1495 C6H22NP+ 2 139.1484 7.29
  166.064 C12H8N+ 4 166.0651 -6.92
  184.074 C5H15NO4P+ 4 184.0733 3.71
  185.0756 C2H18O7P+ 2 185.0785 -15.73
  258.1071 C12H18O6+ 6 258.1098 -10.45
  292.2001 C11H33O6P+ 6 292.2009 -2.74
  328.2947 C13H45O6P+ 6 328.2948 -0.37
  492.3406 C32H47NOP+ 8 492.339 3.23
  493.3459 C36H45O+ 8 493.3465 -1.24
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  71.0722 365.4 4
  71.0868 169 2
  73.051 188.6 2
  86.0966 9086.7 120
  89.0609 119.4 1
  95.0843 267 3
  98.9839 308.3 4
  104.1067 544.3 7
  105.1132 107 1
  124.9997 5326.3 70
  139.1495 88.8 1
  166.064 475.6 6
  184.074 75057.3 999
  185.0756 1361.1 18
  258.1071 141.1 1
  292.2001 78 1
  328.2947 172 2
  492.3406 77 1
  493.3459 152.1 2
//

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