ACCESSION: MSBNK-Antwerp_Univ-METOX_N110127_9C9C
RECORD_TITLE: 1-palmitoyl-2-linoleoyl-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1399
AC$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 27851
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$SPLASH: splash10-004i-0090000000-be5e4884a6b5d6f970f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.013 C3H3O2- 1 71.0139 -12.62
  78.9574 O3P- 1 78.9591 -20.83
  181.0279 C5H10O5P- 2 181.0271 4.03
  255.2321 C16H31O2- 2 255.233 -3.35
  279.2322 C18H31O2- 3 279.233 -2.75
  311.1612 C13H28O6P- 3 311.1629 -5.41
  325.2185 C22H29O2- 3 325.2173 3.6
  327.1438 C16H23O7- 4 327.1449 -3.38
  476.3395 C29H49O3P- 6 476.3425 -6.26
  491.0687 C29H16O6P- 4 491.069 -0.57
  491.362 C26H51O8- 7 491.3589 6.19
  531.0808 C35H16O4P- 2 531.0792 3.16
  574.4295 C39H59OP- 5 574.4309 -2.48
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  71.013 181.7 59
  78.9574 204.2 67
  181.0279 303.2 99
  255.2321 926.3 304
  279.2322 3034.7 999
  311.1612 25 8
  325.2185 76.9 25
  327.1438 121.6 40
  476.3395 28.9 9
  491.0687 40 13
  491.362 190.9 62
  531.0808 148.8 48
  574.4295 51.2 16
//