ACCESSION: MSBNK-Antwerp_Univ-METOX_N107416_CC60
RECORD_TITLE: 1,2-diheptadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+
DATE: 2022.04.07
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-1139
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.213 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 762.604
MS$FOCUSED_ION: PRECURSOR_M/Z 784.5827
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 160068
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$SPLASH: splash10-001i-1100001900-cc1e5a4cc84412317705
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.07 C6H9+ 2 81.0699 1.88
  83.0853 C6H11+ 3 83.0855 -2.65
  86.0963 C5H12N+ 1 86.0964 -1.4
  95.0859 C3H14NP+ 2 95.0858 0.37
  97.1019 C3H16NP+ 2 97.1015 3.83
  133.0878 C9H11N+ 4 133.0886 -5.89
  146.9822 C2H5NaO4P+ 5 146.9818 2.89
  253.2594 C6H40NO6P+ 9 253.2588 2.31
  393.2975 C22H42NaO4+ 11 393.2975 -0.14
  399.1733 C30H23O+ 14 399.1743 -2.52
  429.241 C23H37NNaO3P+ 18 429.2403 1.56
  455.1749 C27H29NaO3P+ 23 455.1747 0.49
  455.2501 C31H36OP+ 18 455.2498 0.55
  492.3482 C31H50NaOP+ 22 492.3491 -1.83
  514.3187 C29H48NaO4P+ 18 514.3182 0.97
  552.3301 C31H47NNaO6+ 18 552.3296 1.02
  554.0138 C40H6NNaP+ 21 554.013 1.49
  558.9662 C36H2NO5P+ 14 558.9665 -0.58
  579.5338 C37H71O4+ 20 579.5347 -1.49
  580.539 C35H73NaO4+ 19 580.5401 -1.9
  601.5166 C37H70NaO4+ 18 601.5166 -0.13
  602.5252 C33H74NNaO4P+ 20 602.5248 0.75
  609.4006 C35H56NNaO6+ 19 609.4 0.99
  622.2161 C40H33NO4P+ 11 622.2142 3.05
  640.9778 C39H7NaO7P+ 7 640.9822 -6.79
  725.5112 C41H74O8P+ 7 725.5116 -0.48
  726.5147 C39H76NaO8P+ 7 726.517 -3.23
  747.2996 C42H47NNaO8P+ 1 747.2931 8.62
  784.5844 C42H84NNaO8P+ 1 784.5827 2.16
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  81.07 105.3 6
  83.0853 58.3 3
  86.0963 2433.6 152
  95.0859 612.9 38
  97.1019 68.6 4
  133.0878 50.3 3
  146.9822 3636.7 228
  253.2594 79.6 4
  393.2975 21.3 1
  399.1733 89.1 5
  429.241 64.5 4
  455.1749 61.8 3
  455.2501 40.2 2
  492.3482 36 2
  514.3187 207.8 13
  552.3301 17 1
  554.0138 102 6
  558.9662 38 2
  579.5338 957.2 60
  580.539 406.7 25
  601.5166 3722.7 233
  602.5252 893.1 56
  609.4006 83.5 5
  622.2161 34 2
  640.9778 34.2 2
  725.5112 6963.2 437
  726.5147 1265.4 79
  747.2996 28 1
  784.5844 15902.1 999
//