ACCESSION: MSBNK-Antwerp_Univ-METOX_N108226_9C9C
RECORD_TITLE: 1,2-dipentadecanoyl-sn-glycero-3-phospho-(1-sn-glycerol); 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 74-1643
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.144 min
AC$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 693.4712
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 152820
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$SPLASH: splash10-0006-0190000000-146b4303b5bb505fe3bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9589 O3P- 1 78.9591 -1.66
  95.2144 H32O2P- 1 95.2145 -1.26
  96.9697 H2O4P- 1 96.9696 1.34
  110.2029 C7H26- 2 110.204 -9.88
  150.9781 C3H4O5P- 1 150.9802 -13.55
  152.9957 C3H6O5P- 2 152.9958 -1.13
  159.5026 CH67O5- 2 159.4994 20.05
  171.0068 C3H8O6P- 2 171.0064 2.33
  171.4238 H59O7- 2 171.4266 -16.32
  227.0352 C13H7O4- 3 227.035 1.18
  227.9735 C11O6- 2 227.97 15.31
  241.2179 C15H29O2- 4 241.2173 2.47
  242.2207 C8H35O5P- 4 242.2228 -8.39
  247.0192 C19H3O- 4 247.0189 1.24
  360.1556 C13H29O9P- 4 360.1555 0.33
  378.9686 C18H4O8P- 3 378.9649 9.71
  395.2233 C25H31O4- 4 395.2228 1.29
  414.3368 C24H46O5- 6 414.3351 4.1
  451.2437 C35H31- 6 451.2431 1.33
  456.3993 C17H61O10P- 6 456.4008 -3.17
  469.2613 C28H37O6- 6 469.2596 3.65
  495.3802 C26H56O6P- 5 495.382 -3.64
  498.1246 C29H23O6P- 4 498.1238 1.62
  595.1974 C35H31O9- 3 595.1974 -0.01
  693.4557 C36H70O10P- 1 693.4712 -22.4
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  78.9589 834.8 36
  95.2144 37.6 1
  96.9697 166.3 7
  110.2029 255.4 11
  150.9781 55.1 2
  152.9957 1669.9 72
  159.5026 75.4 3
  171.0068 720 31
  171.4238 50.8 2
  227.0352 227.7 9
  227.9735 31.7 1
  241.2179 23164.7 999
  242.2207 1712.2 73
  247.0192 73.6 3
  360.1556 80.1 3
  378.9686 25 1
  395.2233 179.5 7
  414.3368 38.2 1
  451.2437 469.7 20
  456.3993 106 4
  469.2613 328 14
  495.3802 116.9 5
  498.1246 33.3 1
  595.1974 29 1
  693.4557 35.1 1
//