ACCESSION: MSBNK-Antwerp_Univ-METOX_N107126_B8BB
RECORD_TITLE: 1,2-diheptadecanoyl-sn-glycero-3-phosphate; 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 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 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-1644
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.192 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 26893
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: splash10-016r-3190504000-55f306efea80222127cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
78.9591 O3P- 1 78.9591 0.36
79.1695 C2H23O2- 1 79.1704 -11.28
96.9685 H2O4P- 1 96.9696 -11.64
114.3991 CH55OP- 1 114.3996 -4.4
152.993 C3H6O5P- 2 152.9958 -18.48
154.0198 C7H7O2P- 1 154.0189 6.01
214.138 C15H18O- 3 214.1363 8.04
233.3091 C5H45O8- 3 233.312 -12.29
249.1404 C15H22OP- 2 249.1414 -3.93
269.2474 C10H38O5P- 2 269.2462 4.17
336.525 C21H68O- 2 336.5276 -7.52
341.3224 C25H41- 4 341.3214 2.96
402.9553 C27O3P- 2 402.9591 -9.36
405.2418 C20H38O6P- 4 405.2411 1.62
405.316 C29H41O- 3 405.3163 -0.72
423.2518 C20H40O7P- 3 423.2517 0.3
565.3042 C34H46O5P- 4 565.3088 -8.29
605.3338 C37H50O5P- 3 605.3401 -10.46
675.4926 C37H72O8P- 1 675.497 -6.52
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
78.9591 508.8 275
79.1695 30.9 16
96.9685 148.1 80
114.3991 20.8 11
152.993 323.8 175
154.0198 74.9 40
214.138 28.2 15
233.3091 26.4 14
249.1404 42 22
269.2474 1846.5 999
336.525 21 11
341.3224 38.1 20
402.9553 35.6 19
405.2418 497.9 269
405.316 37.1 20
423.2518 548.7 296
565.3042 32.5 17
605.3338 154.3 83
675.4926 822 444
//
