ACCESSION: MSBNK-Antwerp_Univ-METOX_N107432_D0B8
RECORD_TITLE: 1,2-diheptadecanoyl-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 83-1664
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.147 min
AC$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 820.6073
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 114600
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$SPLASH: splash10-0002-0040000900-2e7f6725f881f6e908b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0999 C3H16P- 1 83.0995 4.83
  127.0632 C6H9NO2- 2 127.0639 -5.04
  144.0039 C5H4O5- 4 144.0064 -17.76
  203.2057 C5H31O7- 5 203.2075 -9.08
  217.6023 C5H79NO4- 3 217.6015 3.88
  224.068 C11H12O5- 6 224.069 -4.61
  224.5536 C10H72O2- 3 224.5538 -0.67
  247.5387 C4H73NO7- 5 247.5393 -2.19
  249.2676 C14H35NO2- 8 249.2673 1.06
  267.5166 C10H70NO2P- 7 267.515 5.95
  267.6601 C11H87O3- 2 267.6661 -22.2
  267.9767 C10H5O7P- 5 267.9778 -4.32
  269.2491 C13H36NO2P- 6 269.2489 0.6
  270.2536 C10H39O5P- 8 270.2541 -1.79
  270.3019 C14H40NO3- 6 270.3014 1.81
  270.4974 C6H71O6P- 5 270.4994 -7.3
  358.5639 C13H76NO7- 8 358.5627 3.4
  396.9855 C29H2OP- 7 396.9849 1.68
  476.3061 C28H45O4P- 11 476.3061 0.11
  477.668 C26H87NO4- 2 477.6641 8.18
  494.3259 C24H49NO7P- 10 494.3252 1.32
  495.3285 C31H46NO2P- 12 495.3272 2.72
  547.1539 C30H28O8P- 13 547.1527 2.06
  576.5747 C28H80O10- 15 576.5757 -1.79
  597.4061 C37H58O4P- 14 597.4078 -2.91
  670.3319 C40H49NO6P- 8 670.3303 2.32
  731.1785 C44H29NO10- 3 731.1797 -1.58
  741.4092 C42H62O9P- 2 741.4137 -6.11
  741.4799 C43H67NO9- 6 741.4821 -3.01
  741.5302 C41H76NO8P- 4 741.5314 -1.6
  741.5731 C42H79NO9- 6 741.576 -4.01
  742.1359 C44H25NO9P- 1 742.1272 11.64
  742.3208 C42H49NO9P- 2 742.315 7.81
  742.5319 C44H72NO8- 5 742.5263 7.51
  746.5716 C41H81NO8P- 4 746.5705 1.44
  747.5747 C41H82NO8P- 5 747.5784 -4.84
  749.04 C44H16NO10P- 1 749.0517 -15.62
  749.6449 C42H87NO9- 1 749.6386 8.41
  761.535 C41H78O10P- 5 761.5338 1.53
  762.1528 C44H29NO10P- 1 762.1535 -0.8
  762.5664 C41H81NO9P- 3 762.5654 1.23
  820.6044 C44H87NO10P- 1 820.6073 -3.59
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  83.0999 47.2 4
  127.0632 22 1
  144.0039 45.1 3
  203.2057 52 4
  217.6023 24.7 2
  224.068 60.4 5
  224.5536 23.8 2
  247.5387 29.7 2
  249.2676 38 3
  267.5166 34.5 2
  267.6601 31.6 2
  267.9767 67.1 5
  269.2491 5903 502
  270.2536 624.9 53
  270.3019 40.3 3
  270.4974 32.6 2
  358.5639 35.6 3
  396.9855 37.1 3
  476.3061 168.5 14
  477.668 28 2
  494.3259 716.9 61
  495.3285 32.9 2
  547.1539 28.1 2
  576.5747 196.3 16
  597.4061 150.5 12
  670.3319 32.5 2
  731.1785 40 3
  741.4092 61 5
  741.4799 83.3 7
  741.5302 49.1 4
  741.5731 44.2 3
  742.1359 26.2 2
  742.3208 25.1 2
  742.5319 51.5 4
  746.5716 11730.4 999
  747.5747 1477.4 125
  749.04 79.1 6
  749.6449 50.2 4
  761.535 53.2 4
  762.1528 23.3 1
  762.5664 19 1
  820.6044 395.1 33
//