ACCESSION: MSBNK-Antwerp_Univ-METOX_N108226_B8BB
RECORD_TITLE: 1,2-dipentadecanoyl-sn-glycero-3-phospho-(1-sn-glycerol); LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-1696
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.145 min
AC$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 199034
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$SPLASH: splash10-0006-0190107000-7147e5a681a9d764ff12
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.2415 C4H31- 1 79.2431 -20.32
  94.0645 C3H10O3- 1 94.0635 10.55
  123.2345 C5H31O2- 1 123.233 12.36
  127.4073 C2H56OP- 1 127.4074 -0.85
  135.1314 C7H20P- 1 135.1308 4.45
  152.9957 C3H6O5P- 2 152.9958 -0.93
  171.0076 C10H3O3- 2 171.0088 -6.65
  171.1971 C8H27O3- 2 171.1966 2.92
  171.344 C5H47O4- 2 171.348 -23.35
  187.2087 C12H27O- 3 187.2067 10.28
  205.1081 C9H17O5- 2 205.1081 -0.18
  216.2239 C10H33O2P- 2 216.2224 7.26
  227.0298 C6H12O7P- 3 227.0326 -12.41
  227.0782 C7H15O8- 1 227.0772 4.13
  227.0946 C11H15O5- 4 227.0925 9.45
  241.2173 C15H29O2- 4 241.2173 -0.17
  242.22 C8H35O5P- 4 242.2228 -11.31
  242.3126 C14H43P- 3 242.3108 7.5
  297.2431 C18H33O3- 3 297.2435 -1.37
  329.1063 C18H17O6- 3 329.1031 9.96
  352.0412 C15H12O10- 4 352.0436 -6.81
  363.4988 C18H67O5- 4 363.4994 -1.61
  377.208 C18H34O6P- 3 377.2098 -4.83
  378.3743 C22H50O4- 3 378.3715 7.6
  379.3923 C19H56O4P- 5 379.3922 0.45
  443.953 C25O9- 3 443.9548 -3.95
  451.2479 C28H35O5- 6 451.249 -2.47
  451.3061 C26H43O6- 5 451.3065 -0.87
  452.2478 C28H37O3P- 5 452.2486 -1.72
  469.2574 C21H42O9P- 5 469.2572 0.5
  470.2677 C28H38O6- 5 470.2674 0.62
  470.3068 C22H46O10- 6 470.3096 -6.08
  499.4732 C31H63O4- 4 499.4732 0.01
  501.9916 C35H2O5- 5 501.9908 1.7
  518.42 C29H58O7- 6 518.4188 2.33
  532.4614 C31H65O4P- 5 532.4626 -2.19
  619.4306 C33H64O8P- 3 619.4344 -6.12
  693.4718 C36H70O10P- 1 693.4712 0.83
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  79.2415 38.3 2
  94.0645 41.1 2
  123.2345 27.8 1
  127.4073 50 3
  135.1314 45.1 2
  152.9957 1883.9 119
  171.0076 197.3 12
  171.1971 33.7 2
  171.344 22 1
  187.2087 25.8 1
  205.1081 19.1 1
  216.2239 36.9 2
  227.0298 316.2 20
  227.0782 29.1 1
  227.0946 23 1
  241.2173 15708.6 999
  242.22 971.5 61
  242.3126 67.4 4
  297.2431 79 5
  329.1063 225.1 14
  352.0412 31.8 2
  363.4988 45 2
  377.208 158.1 10
  378.3743 52.9 3
  379.3923 41.8 2
  443.953 68.6 4
  451.2479 782.1 49
  451.3061 53.2 3
  452.2478 89.8 5
  469.2574 856.8 54
  470.2677 184.3 11
  470.3068 31 1
  499.4732 60.7 3
  501.9916 83.1 5
  518.42 32.8 2
  532.4614 20.9 1
  619.4306 116 7
  693.4718 13493.5 858
//