ACCESSION: MSBNK-Antwerp_Univ-METOX_N110127_B8BB
RECORD_TITLE: 1-palmitoyl-2-linoleoyl-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 112-1538
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.073 min
AC$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 64909
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$SPLASH: splash10-004i-0090001000-088bfb0e478fed1c1b69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  112.3464 H49O2P- 1 112.3476 -10.2
  124.9988 C2H6O4P- 1 125.0009 -16.65
  125.4567 H61O4- 1 125.4575 -6.97
  146.173 C2H26O6- 1 146.1735 -3.22
  152.9897 C10H2P- 1 152.99 -1.84
  181.0259 C5H10O5P- 2 181.0271 -7.05
  199.04 C12H7O3- 2 199.0401 -0.24
  246.2398 C4H39O8P- 3 246.2388 4.13
  255.2336 C16H31O2- 3 255.233 2.36
  256.2431 C16H32O2- 3 256.2408 8.95
  256.3204 C11H44O5- 3 256.3194 4
  261.2216 C18H29O- 2 261.2224 -2.86
  266.1355 C11H22O7- 3 266.1371 -6.05
  266.1676 C19H22O- 3 266.1676 -0.11
  279.2342 C18H31O2- 3 279.233 4.4
  280.2424 C18H32O2- 3 280.2408 5.71
  280.3599 C14H48O4- 2 280.3558 14.5
  280.5063 C11H68O5- 2 280.5072 -3.16
  281.133 C22H17- 4 281.1336 -1.88
  307.2512 C16H35O5- 3 307.249 7.31
  307.4036 C13H55O6- 2 307.4004 10.24
  390.0784 C26H15O2P- 3 390.0815 -7.88
  419.2569 C21H40O6P- 4 419.2568 0.14
  437.2644 C21H42O7P- 4 437.2674 -6.67
  437.5219 C28H70P- 3 437.5221 -0.46
  461.2725 C30H37O4- 4 461.2697 5.91
  521.9636 C30H3O8P- 2 521.9571 12.45
  699.4964 C39H72O8P- 1 699.497 -0.83
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  112.3464 31 5
  124.9988 71.1 12
  125.4567 16.9 2
  146.173 93.4 15
  152.9897 54.7 9
  181.0259 308.1 52
  199.04 317.3 54
  246.2398 40.2 6
  255.2336 1977.2 336
  256.2431 29.7 5
  256.3204 34.2 5
  261.2216 108.8 18
  266.1355 255.6 43
  266.1676 41.1 6
  279.2342 5863.5 999
  280.2424 335 57
  280.3599 28.6 4
  280.5063 32.2 5
  281.133 31.9 5
  307.2512 28 4
  307.4036 26 4
  390.0784 50.3 8
  419.2569 241.1 41
  437.2644 280.7 47
  437.5219 14.4 2
  461.2725 133.2 22
  521.9636 23.3 3
  699.4964 1817.9 309
//