ACCESSION: MSBNK-Antwerp_Univ-METOX_N105931_D0B8
RECORD_TITLE: 1-octadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-1670
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.166 min
AC$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$FOCUSED_ION: BASE_PEAK 582.3793
MS$FOCUSED_ION: PRECURSOR_M/Z 582.3776
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 313807
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$SPLASH: splash10-053r-0090060000-0c8054c285fae7a797fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9592 O3P- 1 78.9591 1.61
  99.2587 C3H33NO- 1 99.2568 19.1
  114.0177 CH6O6- 2 114.017 6.09
  121.3831 C6H49- 2 121.384 -6.95
  122.9829 CHNO6- 2 122.9809 16.11
  124.9993 C2H6O4P- 2 125.0009 -12.98
  141.3924 C2H53O4- 1 141.3949 -18.2
  152.9942 C3H6O5P- 2 152.9958 -10.73
  153.0494 H11NO8- 2 153.049 2.6
  166.0366 C4H8NO6- 3 166.0357 5.12
  168.0462 C11H6NO- 4 168.0455 4.1
  194.3792 C11H48N- 4 194.3792 -0.06
  224.0695 C7H15NO5P- 4 224.0693 0.78
  242.0777 C4H19O9P- 6 242.0772 2.02
  242.9534 C7H2NO7P- 2 242.9574 -16.53
  250.0852 C9H17NO5P- 5 250.085 0.93
  283.265 C14H38NO2P- 5 283.2646 1.48
  284.2689 C11H41O5P- 5 284.2697 -2.77
  284.3328 C19H42N- 7 284.3323 1.86
  285.4212 C14H55NO3- 2 285.4187 8.56
  299.2904 C11H41NO7- 6 299.2889 5.1
  368.3741 C20H50NO4- 7 368.3745 -1.16
  380.1532 C23H25O3P- 6 380.1547 -3.81
  411.4433 C27H57NO- 1 411.4446 -3.19
  419.2495 C28H36OP- 9 419.2509 -3.47
  420.409 C25H57O2P- 4 420.4102 -2.74
  433.0058 C28H3NO5- 5 433.0017 9.46
  437.2619 C28H38O2P- 8 437.2615 1.01
  453.1022 C23H20NO7P- 5 453.0983 8.67
  463.2913 C23H43O9- 6 463.2913 0.13
  505.0029 C27H8NO8P- 2 504.9993 7.04
  505.0566 C25H16NO9P- 1 505.0568 -0.34
  505.2902 C25H46O8P- 4 505.2936 -6.76
  505.3586 C26H51NO8- 4 505.362 -6.66
  505.3992 C27H55NO7- 3 505.3984 1.56
  506.1794 C28H28NO8- 3 506.182 -5.16
  508.3416 C25H51NO7P- 3 508.3409 1.45
  509.3456 C25H52NO7P- 3 509.3487 -6.11
  510.3647 C25H52NO9- 4 510.3648 -0.18
  520.1276 C28H25O8P- 2 520.1293 -3.16
  522.1884 C25H33NO9P- 2 522.1898 -2.8
  523.3117 C28H45NO8- 3 523.3151 -6.41
  582.3706 C28H57NO9P- 1 582.3776 -12.09
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  78.9592 296.1 10
  99.2587 34.7 1
  114.0177 30.4 1
  121.3831 45.8 1
  122.9829 73.6 2
  124.9993 160.8 5
  141.3924 120.1 4
  152.9942 577 20
  153.0494 29 1
  166.0366 43 1
  168.0462 283.2 10
  194.3792 38.9 1
  224.0695 2082.6 74
  242.0777 331.9 11
  242.9534 33.4 1
  250.0852 33.1 1
  283.265 28099 999
  284.2689 2022.9 71
  284.3328 114 4
  285.4212 46.4 1
  299.2904 43.6 1
  368.3741 48 1
  380.1532 39.1 1
  411.4433 67.6 2
  419.2495 49.1 1
  420.409 31.4 1
  433.0058 67.6 2
  437.2619 82.3 2
  453.1022 103.5 3
  463.2913 31.1 1
  505.0029 82.2 2
  505.0566 66.8 2
  505.2902 34.9 1
  505.3586 52.7 1
  505.3992 42.9 1
  506.1794 34.2 1
  508.3416 22483.8 799
  509.3456 2328.6 82
  510.3647 43.1 1
  520.1276 28.6 1
  522.1884 28.7 1
  523.3117 47.1 1
  582.3706 33 1
//