ACCESSION: MSBNK-Antwerp_Univ-METOX_N108026_B8BB
RECORD_TITLE: 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanol; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1687
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.174 min
AC$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$FOCUSED_ION: BASE_PEAK 701.514
MS$FOCUSED_ION: PRECURSOR_M/Z 701.5127
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1115240
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$SPLASH: splash10-001i-0090000200-31445ceb35b2bc75f9e2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9578 O3P- 1 78.9591 -15.76
  118.0754 C2H15O3P- 1 118.0764 -8.64
  125.0004 C2H6O4P- 2 125.0009 -3.93
  152.9898 C10H2P- 1 152.99 -1.2
  180.0152 C12H5P- 2 180.0134 9.71
  181.0267 C5H10O5P- 2 181.0271 -2.13
  199.0345 C12H8OP- 2 199.0318 13.52
  255.2337 C16H31O2- 3 255.233 3.12
  256.2369 C9H37O5P- 3 256.2384 -5.74
  257.2431 C16H34P- 3 257.2404 10.54
  279.2297 C11H36O5P- 3 279.2306 -3.04
  279.4591 C17H59O- 3 279.4571 6.93
  280.2361 C11H37O5P- 3 280.2384 -8.3
  281.2498 C18H33O2- 3 281.2486 4.1
  282.252 C11H39O5P- 3 282.2541 -7.25
  282.3171 C9H46O8- 3 282.3198 -9.49
  389.2509 C27H33O2- 3 389.2486 6.02
  391.2203 C26H32OP- 4 391.2196 1.82
  419.2578 C21H40O6P- 4 419.2568 2.49
  420.263 C21H41O6P- 4 420.2646 -3.86
  437.2683 C21H42O7P- 3 437.2674 2.23
  438.2711 C28H39O2P- 4 438.2693 4.04
  445.2706 C23H42O6P- 5 445.2724 -4.09
  463.2849 C30H39O4- 3 463.2854 -1.08
  464.2826 C30H41O2P- 5 464.285 -5.11
  530.2771 C37H39OP- 5 530.2744 5.09
  636.4456 C37H65O6P- 2 636.4524 -10.7
  673.5145 C38H74O7P- 1 673.5178 -4.9
  701.513 C39H74O8P- 1 701.5127 0.46
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  78.9578 422.5 4
  118.0754 106.9 1
  125.0004 1605 15
  152.9898 215.9 2
  180.0152 119.2 1
  181.0267 2244.2 22
  199.0345 114.2 1
  255.2337 35856.9 354
  256.2369 852.4 8
  257.2431 171.7 1
  279.2297 117.3 1
  279.4591 144.3 1
  280.2361 226.6 2
  281.2498 101108.3 999
  282.252 3521.2 34
  282.3171 265.4 2
  389.2509 153.9 1
  391.2203 120.3 1
  419.2578 1272.7 12
  420.263 137.4 1
  437.2683 7751.2 76
  438.2711 371.5 3
  445.2706 781.9 7
  463.2849 713.5 7
  464.2826 126.3 1
  530.2771 156.5 1
  636.4456 110 1
  673.5145 102.5 1
  701.513 43413.4 428
//