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MassBank Record: MSBNK-Antwerp_Univ-METOX_N108226_9CB7

1,2-dipentadecanoyl-sn-glycero-3-phospho-(1-sn-glycerol); 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_N108226_9CB7
RECORD_TITLE: 1,2-dipentadecanoyl-sn-glycero-3-phospho-(1-sn-glycerol); 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 1082

CH$NAME: 1,2-dipentadecanoyl-sn-glycero-3-phospho-(1-sn-glycerol)
CH$NAME: 1,2-Dipentadecanoyl-sn-glycero-3-phosphoglycerol
CH$NAME: [(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C36H71O10P
CH$EXACT_MASS: 694.4785
CH$SMILES: CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C36H71O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-35(39)43-31-34(32-45-47(41,42)44-30-33(38)29-37)46-36(40)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-38H,3-32H2,1-2H3,(H,41,42)/t33?,34-/m1/s1
CH$LINK: PUBCHEM CID:46891826
CH$LINK: INCHIKEY YWGQFCQRZHYWAU-MUADHRSZSA-N

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-1686
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.165 min
AC$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$FOCUSED_ION: BASE_PEAK 693.4732
MS$FOCUSED_ION: PRECURSOR_M/Z 693.4712
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 272340
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$SPLASH: splash10-0006-0010009000-a3536aac390d65bf142f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9576 O3P- 1 78.9591 -18.63
  148.2144 C3H33O3P- 1 148.2173 -19.61
  152.9953 C3H6O5P- 2 152.9958 -3.68
  171.0049 C3H8O6P- 2 171.0064 -8.57
  218.3665 C10H51OP- 2 218.3683 -8.39
  227.0477 C10H12O4P- 2 227.0479 -0.96
  241.219 C15H29O2- 4 241.2173 7.04
  242.2255 C15H30O2- 4 242.2251 1.67
  242.3313 C11H47O2P- 1 242.3319 -2.34
  243.1239 C12H19O5- 4 243.1238 0.48
  328.1119 C22H16O3- 3 328.1105 4.22
  377.2096 C18H34O6P- 4 377.2098 -0.65
  378.2178 C18H35O6P- 4 378.2177 0.22
  395.2151 C25H32O2P- 4 395.2145 1.42
  449.0458 C30H9O5- 5 449.0455 0.49
  451.2492 C28H35O5- 6 451.249 0.38
  452.2493 C28H37O3P- 5 452.2486 1.68
  464.1389 C26H25O6P- 4 464.1394 -1.16
  469.2559 C21H42O9P- 6 469.2572 -2.74
  470.1252 C35H19P- 7 470.123 4.63
  470.2506 C24H38O9- 5 470.2521 -3.34
  539.2766 C28H44O8P- 5 539.2779 -2.39
  560.4324 C31H60O8- 5 560.4294 5.42
  690.4382 C36H67O10P- 1 690.4477 -13.81
  693.4726 C36H70O10P- 1 693.4712 1.97
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  78.9576 59.2 1
  148.2144 124.7 3
  152.9953 242.7 7
  171.0049 101.9 3
  218.3665 46.7 1
  227.0477 83 2
  241.219 6210.3 184
  242.2255 575.1 17
  242.3313 40.1 1
  243.1239 85.8 2
  328.1119 36.1 1
  377.2096 713.2 21
  378.2178 164.6 4
  395.2151 54.5 1
  449.0458 35.8 1
  451.2492 339.1 10
  452.2493 85.2 2
  464.1389 37.7 1
  469.2559 326.7 9
  470.1252 39.2 1
  470.2506 76.6 2
  539.2766 37.2 1
  560.4324 69 2
  690.4382 44.4 1
  693.4726 33700.8 999
//

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