ACCESSION: MSBNK-Antwerp_Univ-METOX_N108026_9CB7
RECORD_TITLE: 1-palmitoyl-2-oleoyl-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 76-1689
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.209 min
AC$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$FOCUSED_ION: BASE_PEAK 701.5139
MS$FOCUSED_ION: PRECURSOR_M/Z 701.5127
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1356181
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$SPLASH: splash10-0udi-0020000900-11e5f05b18c57aa2dbc2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9572 O3P- 1 78.9591 -22.91
  89.0244 C3H5O3- 1 89.0244 -0.73
  124.9997 C2H6O4P- 1 125.0009 -9.43
  181.0278 C5H10O5P- 2 181.0271 3.86
  255.2335 C16H31O2- 3 255.233 2.22
  256.2391 C9H37O5P- 2 256.2384 2.72
  280.2397 C18H32O2- 3 280.2408 -3.79
  281.2486 C18H33O2- 3 281.2486 -0.14
  282.2539 C11H39O5P- 3 282.2541 -0.54
  419.2596 C28H35O3- 4 419.2592 0.99
  437.269 C28H37O4- 3 437.2697 -1.72
  438.2797 C28H38O4- 4 438.2776 4.87
  445.2729 C23H42O6P- 4 445.2724 1.12
  463.2864 C30H39O4- 3 463.2854 2.14
  701.5142 C39H74O8P- 1 701.5127 2.11
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  78.9572 203.3 1
  89.0244 358.7 2
  124.9997 607.8 3
  181.0278 512 3
  255.2335 10429.4 64
  256.2391 164.8 1
  280.2397 191.7 1
  281.2486 33993.4 211
  282.2539 1385.8 8
  419.2596 416.8 2
  437.269 2560.8 15
  438.2797 215.5 1
  445.2729 315.2 1
  463.2864 502 3
  701.5142 160300.2 999
//