ACCESSION: MSBNK-Antwerp_Univ-METOX_N108026_9C9C
RECORD_TITLE: 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanol; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]-
DATE: 2022.04.21
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 1080

CH$NAME: 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanol
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₃₉H₇₅O₈P
CH$EXACT_MASS: 702.5200
CH$SMILES: O=C(O[C@@H](COP(O)(=O)OCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCC/C=C\CCCCCCCC
CH$IUPAC: InChI=1S/C39H75O8P/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)45-6-3)35-44-38(40)33-31-29-27-25-23-21-18-16-14-12-10-8-5-2/h19-20,37H,4-18,21-36H2,1-3H3,(H,42,43)/b20-19-/t37-/m1/s1
CH$LINK: INCHIKEY JCABVIFDXFFRMT-PLOGQBHYSA-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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-1698
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.210 min
AC$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$FOCUSED_ION: BASE_PEAK 701.5147
MS$FOCUSED_ION: PRECURSOR_M/Z 701.5127
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1036508
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$SPLASH: splash10-001i-0090000000-c46bb16e9b61fe8be2af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9594 O3P- 1 78.9591 4.14
  89.0261 C3H5O3- 1 89.0244 18.56
  125.0014 C2H6O4P- 2 125.0009 4.12
  152.9948 C3H6O5P- 2 152.9958 -7.08
  163.0127 C5H8O4P- 1 163.0166 -23.67
  181.0266 C5H10O5P- 2 181.0271 -3.14
  199.0369 C5H12O6P- 2 199.0377 -3.88
  255.2338 C16H31O2- 3 255.233 3.36
  256.2379 C9H37O5P- 3 256.2384 -1.81
  279.2344 C18H31O2- 3 279.233 5.09
  279.4632 C10H63O6- 3 279.463 0.65
  279.5168 C15H67O2- 3 279.5147 7.62
  280.2427 C18H32O2- 3 280.2408 6.99
  281.2498 C18H33O2- 3 281.2486 4.42
  282.2529 C11H39O5P- 3 282.2541 -4
  419.255 C21H40O6P- 4 419.2568 -4.28
  437.2666 C21H42O7P- 3 437.2674 -1.74
  438.2728 C21H43O7P- 4 438.2752 -5.39
  456.237 C30H32O4- 4 456.2306 14.01
  604.3912 C35H57O6P- 4 604.3898 2.33
  634.3779 C39H55O5P- 3 634.3793 -2.19
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  78.9594 4135.1 32
  89.0261 364.6 2
  125.0014 3996 31
  152.9948 566.5 4
  163.0127 269.1 2
  181.0266 5504.2 43
  199.0369 333.7 2
  255.2338 49150.6 391
  256.2379 759.2 6
  279.2344 245.8 1
  279.4632 125.7 1
  279.5168 127.5 1
  280.2427 151.9 1
  281.2498 125334.3 999
  282.2529 4570.2 36
  419.255 156.3 1
  437.2666 488.6 3
  438.2728 130.6 1
  456.237 149.1 1
  604.3912 141.7 1
  634.3779 182.2 1
//