ACCESSION: MSBNK-Antwerp_Univ-METOX_N105931_3B51
RECORD_TITLE: 1-octadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+CH3COO]-
DATE: 2022.04.09
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 1059

CH$NAME: 1-octadecanoyl-sn-glycero-3-phosphocholine
CH$NAME: [(2R)-2-hydroxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₆H₅₄NO₇P
CH$EXACT_MASS: 523.3638
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O
CH$IUPAC: InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1
CH$LINK: CHEBI 73858
CH$LINK: LIPIDMAPS LMGP01050026
CH$LINK: PUBCHEM CID:497299
CH$LINK: INCHIKEY IHNKQIMGVNPMTC-RUZDIDTESA-N
CH$LINK: CHEMSPIDER 435389

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 82-1674
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.146 min
AC$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 582.3776
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 229310
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$SPLASH: splash10-0a4i-0010090000-a854beeefd015b75bcce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  152.9946 C3H6O5P- 3 152.9958 -8.27
  197.0037 C11H4NOP- 4 197.0036 0.54
  210.1926 C6H28NO6- 3 210.1922 1.74
  220.9409 C4NO8P- 1 220.9367 19.19
  224.0679 C11H12O5- 6 224.069 -5.18
  242.0211 C13H6O5- 6 242.0221 -4.16
  242.0813 C14H12NO3- 5 242.0823 -3.86
  282.2616 C11H38O7- 5 282.2623 -2.64
  283.2648 C14H38NO2P- 5 283.2646 0.91
  303.4173 C10H57NO7- 3 303.4141 10.69
  437.2628 C20H39NO9- 8 437.263 -0.45
  450.1646 C26H26O7- 4 450.1684 -8.43
  505.0148 C28H10O8P- 1 505.0119 5.7
  505.0634 C26H18O9P- 2 505.0694 -11.93
  505.1863 C25H32NO8P- 2 505.1871 -1.59
  506.069 C25H17NO9P- 2 506.0646 8.66
  508.342 C25H51NO7P- 3 508.3409 2.24
  509.3467 C25H52NO7P- 3 509.3487 -3.94
  511.3357 C25H52O8P- 4 511.3405 -9.48
  523.3034 C25H48O9P- 5 523.3041 -1.35
  582.3806 C28H57NO9P- 1 582.3776 5.09
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  152.9946 159.5 5
  197.0037 129.4 4
  210.1926 122.8 3
  220.9409 33.1 1
  224.0679 308 9
  242.0211 77.4 2
  242.0813 106.6 3
  282.2616 32.1 1
  283.2648 6008.2 190
  303.4173 46.6 1
  437.2628 34.2 1
  450.1646 110.4 3
  505.0148 52 1
  505.0634 35.5 1
  505.1863 71.6 2
  506.069 56.4 1
  508.342 31490.7 999
  509.3467 3072.5 97
  511.3357 56 1
  523.3034 145 4
  582.3806 2959.2 93
//