ACCESSION: MSBNK-Antwerp_Univ-METOX_N107432_3B51
RECORD_TITLE: 1,2-diheptadecanoyl-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 1074

CH$NAME: 1,2-diheptadecanoyl-sn-glycero-3-phosphocholine
CH$NAME: [(2R)-2,3-di(heptadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₄₂H₈₄NO₈P
CH$EXACT_MASS: 761.5935
CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/t40-/m1/s1
CH$LINK: CHEBI 140861
CH$LINK: LIPIDMAPS LMGP01010707
CH$LINK: PUBCHEM CID:24778784
CH$LINK: INCHIKEY RTWAYAIMWLNAJW-RRHRGVEJSA-N
CH$LINK: CHEMSPIDER 24822420

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 89-1663
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.167 min
AC$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$FOCUSED_ION: BASE_PEAK 223.0268
MS$FOCUSED_ION: PRECURSOR_M/Z 820.6073
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 118177
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$SPLASH: splash10-006t-0010000940-f23a467e7d31445c86df
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  140.2188 CH32O6- 1 140.2204 -11.64
  181.0905 C13H11N- 4 181.0897 4.27
  200.0446 C5H13O6P- 5 200.0455 -4.38
  229.1044 C4H22O8P- 7 229.1058 -5.9
  238.3749 C5H52NO7- 5 238.3749 -0.17
  241.933 C3HNO10P- 1 241.9344 -5.64
  241.9628 C8H3O7P- 3 241.9622 2.42
  267.9698 C17HO2P- 4 267.972 -8.22
  269.2458 C10H38O5P- 8 269.2462 -1.76
  306.6378 C9H86O7- 5 306.6379 -0.25
  413.2756 C19H41O9- 10 413.2756 0.01
  420.6426 C24H84O3- 6 420.6426 -0.01
  474.3975 C31H55OP- 11 474.3996 -4.47
  477.3155 C35H41O- 11 477.3163 -1.62
  494.3144 C27H44NO7- 13 494.3123 4.13
  495.3235 C28H48O5P- 14 495.3245 -1.97
  599.6389 C42H81N- 9 599.6375 2.38
  653.9997 C42H6O9- 5 654.0017 -3.12
  705.1537 C42H28NO8P- 3 705.1558 -2.99
  741.51 C44H72NO6P- 5 741.5103 -0.33
  741.5624 C39H82O10P- 7 741.5651 -3.67
  741.9833 C44H9NO10P- 1 741.997 -18.4
  742.495 C44H71O7P- 6 742.4943 1.01
  742.5355 C41H77NO8P- 5 742.5392 -4.98
  743.0907 C43H22NO10P- 1 743.0987 -10.68
  746.5694 C41H81NO8P- 4 746.5705 -1.46
  747.5749 C41H82NO8P- 5 747.5784 -4.56
  749.4433 C44H64NO7P- 5 749.4426 0.94
  750.29 C43H45NO9P- 2 750.2837 8.36
  820.6066 C44H87NO10P- 1 820.6073 -0.83
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  140.2188 39 3
  181.0905 42.2 4
  200.0446 54.1 5
  229.1044 23.7 2
  238.3749 27.8 2
  241.933 142.4 13
  241.9628 36.6 3
  267.9698 29.9 2
  269.2458 1960.9 192
  306.6378 203.5 19
  413.2756 182.3 17
  420.6426 44.6 4
  474.3975 36.9 3
  477.3155 54.2 5
  494.3144 29.2 2
  495.3235 76.4 7
  599.6389 26.6 2
  653.9997 40 3
  705.1537 32.9 3
  741.51 37 3
  741.5624 46.4 4
  741.9833 40 3
  742.495 47.7 4
  742.5355 39.7 3
  743.0907 25.2 2
  746.5694 10185.5 999
  747.5749 1341 131
  749.4433 91 8
  750.29 25 2
  820.6066 6015.4 590
//