ACCESSION: MSBNK-Antwerp_Univ-METOX_N110126_9CB7
RECORD_TITLE: 1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanol; LC-ESI-QTOF; MS2; CE: 10eV; 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 1101

CH$NAME: 1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanol
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₃₉H₇₃O₈P
CH$EXACT_MASS: 700.5043
CH$SMILES: O=C(O[C@@H](COP(O)(=O)OCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCC/C=C\C\C=C\CCCCC
CH$IUPAC: InChI=1S/C39H73O8P/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/h13,15,19-20,37H,4-12,14,16-18,21-36H2,1-3H3,(H,42,43)/b15-13+,20-19-/t37-/m1/s1
CH$LINK: INCHIKEY PVQVBWDPYRLAQO-MNEVVFTPSA-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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-1667
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.076 min
AC$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 699.497
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 250556
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 3.4.0

PK$SPLASH: splash10-0002-0020009000-58530db41aacdafbd332
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.9991 C2H6O4P- 1 125.0009 -14.91
  145.2599 CH37O6- 1 145.2596 2.59
  255.2322 C16H31O2- 2 255.233 -2.76
  256.5271 C6H72O7- 2 256.5284 -4.82
  257.0109 C13H5O6- 2 257.0092 6.8
  279.2332 C18H31O2- 3 279.233 0.76
  280.2378 C11H37O5P- 3 280.2384 -2.29
  280.5377 C12H72O4- 1 280.5436 -21.05
  419.2591 C28H35O3- 4 419.2592 -0.13
  437.2682 C21H42O7P- 3 437.2674 1.99
  438.2019 C26H30O6- 4 438.2048 -6.69
  438.2737 C21H43O7P- 3 438.2752 -3.42
  443.2487 C30H36OP- 5 443.2509 -5.02
  461.254 C26H37O7- 4 461.2545 -0.93
  461.5222 C30H70P- 3 461.5221 0.39
  478.0407 C31H11O4P- 3 478.04 1.32
  640.2957 C39H45O6P- 2 640.2959 -0.29
  699.4976 C39H72O8P- 1 699.497 0.78
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  124.9991 258.2 8
  145.2599 46.4 1
  255.2322 2182.1 70
  256.5271 41.3 1
  257.0109 36.6 1
  279.2332 6711.4 216
  280.2378 365.6 11
  280.5377 42.7 1
  419.2591 280 9
  437.2682 789.1 25
  438.2019 60.7 1
  438.2737 90 2
  443.2487 201.9 6
  461.254 134.1 4
  461.5222 74.2 2
  478.0407 77.9 2
  640.2957 36.2 1
  699.4976 30971.1 999
//