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MassBank Record: MSBNK-Antwerp_Univ-METOX_N107127_9C9C

1,2-diheptadecanoyl-sn-glycero-3-phosphate; 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_N107127_9C9C
RECORD_TITLE: 1,2-diheptadecanoyl-sn-glycero-3-phosphate; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-1670
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.187 min
AC$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 26001
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$SPLASH: splash10-014i-2290000000-c25064093ffb277386b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9585 O3P- 1 78.9591 -6.95
  81.1427 CH22OP- 1 81.1414 16.14
  96.9683 H2O4P- 1 96.9696 -13.78
  152.9932 C3H6O5P- 2 152.9958 -17.01
  171.008 C10H3O3- 2 171.0088 -4.47
  186.3673 C6H51O2P- 2 186.3632 21.7
  250.4477 C5H62O8- 2 250.445 10.79
  269.2482 C17H33O2- 3 269.2486 -1.57
  270.2523 C10H39O5P- 3 270.2541 -6.51
  270.423 C18H54- 4 270.4231 -0.48
  313.1413 C12H26O7P- 3 313.1422 -2.84
  340.1915 C18H28O6- 3 340.1891 6.97
  361.1649 C20H25O6- 4 361.1657 -2.16
  415.3978 C22H55O6- 4 415.4004 -6.32
  424.2555 C27H37O2P- 4 424.2537 4.34
  424.28 C31H36O- 4 424.2772 6.78
  509.9666 C33H3O5P- 2 509.9724 -11.27
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  78.9585 692.6 259
  81.1427 48 17
  96.9683 37.1 13
  152.9932 667 249
  171.008 45 16
  186.3673 54.1 20
  250.4477 36.7 13
  269.2482 2669.3 999
  270.2523 416.3 155
  270.423 42.9 16
  313.1413 22.2 8
  340.1915 61.7 23
  361.1649 37.1 13
  415.3978 28 10
  424.2555 62.1 23
  424.28 21.3 7
  509.9666 29.4 11
//

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