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MassBank Record: MSBNK-Antwerp_Univ-METOX_N107127_9CB7

1,2-diheptadecanoyl-sn-glycero-3-phosphate; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]-

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

ACCESSION: MSBNK-Antwerp_Univ-METOX_N107127_9CB7
RECORD_TITLE: 1,2-diheptadecanoyl-sn-glycero-3-phosphate; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]-
DATE: 2022.04.09
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 1071

CH$NAME: 1,2-diheptadecanoyl-sn-glycero-3-phosphate
CH$NAME: [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] heptadecanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C37H73O8P
CH$EXACT_MASS: 676.5043
CH$SMILES: [C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C37H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H2,40,41,42)/t35-/m1/s1
CH$LINK: LIPIDMAPS LMGP10010896
CH$LINK: PUBCHEM CID:16219855
CH$LINK: INCHIKEY DCTKYKGNFQBCHY-PGUFJCEWSA-N
CH$LINK: CHEMSPIDER 17347170

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-1630
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.172 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 980.0164
MS$FOCUSED_ION: PRECURSOR_M/Z 675.497
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18709
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$SPLASH: splash10-004i-1110109000-ba54616ec0a5bdcbe7b7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9582 O3P- 1 78.9591 -11.24
  110.0594 C3H10O4- 1 110.0585 8.89
  152.9944 C3H6O5P- 2 152.9958 -9.28
  165.4551 C2H61O5- 1 165.4524 15.76
  177.4753 H65O7- 1 177.4736 9.65
  269.2475 C17H33O2- 2 269.2486 -4.07
  333.0894 C17H18O5P- 3 333.0897 -0.97
  405.2403 C20H38O6P- 4 405.2411 -2.03
  423.2553 C27H35O4- 3 423.2541 2.9
  516.0796 C31H17O6P- 3 516.0768 5.3
  543.5456 C34H71O4- 1 543.5358 18.13
  569.1534 C36H26O5P- 2 569.1523 1.79
  675.4976 C37H72O8P- 1 675.497 0.9
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  78.9582 215 121
  110.0594 39.1 22
  152.9944 122.3 69
  165.4551 28.7 16
  177.4753 26.4 14
  269.2475 392 221
  333.0894 79.2 44
  405.2403 353.2 199
  423.2553 24 13
  516.0796 43.2 24
  543.5456 25.2 14
  569.1534 32 18
  675.4976 1769.5 999
//

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