ACCESSION: MSBNK-Antwerp_Univ-METOX_N107416_9EE2
RECORD_TITLE: 1,2-diheptadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1145
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.183 min
AC$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 762.6033
MS$FOCUSED_ION: PRECURSOR_M/Z 784.5827
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 163046
MS$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$SPLASH: splash10-001i-0000000900-acfe007c630ef48be922
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0847 C5H11+ 3 71.0855 -10.97
83.084 H15NNaP+ 4 83.0834 7.38
86.0962 C5H12N+ 1 86.0964 -2.17
101.1146 CH18NaO3+ 1 101.1148 -2.06
146.9817 C2H5NaO4P+ 5 146.9818 -0.13
206.0553 C5H14NNaO4P+ 8 206.0553 0.26
226.1811 C12H28NaP+ 8 226.1821 -4.21
253.2533 C13H36NOP+ 11 253.2529 1.5
360.327 C24H42NO+ 11 360.3261 2.54
414.9527 C20H2NO8P+ 7 414.9513 3.55
455.2464 C30H33NO3+ 16 455.2455 1.89
492.3432 C23H52NNaO6P+ 18 492.3424 1.63
514.33 C27H49NO6P+ 20 514.3292 1.58
552.322 C31H48NNaO4P+ 16 552.3213 1.26
579.5364 C40H69NO+ 19 579.5374 -1.75
601.5192 C40H68NNaO+ 17 601.5193 -0.11
602.5221 C30H76NaO7P+ 18 602.5221 0.09
620.996 C42H6O5P+ 9 620.9947 1.99
724.3538 C42H54NaO7P+ 2 724.3499 5.36
725.5078 C39H75NaO8P+ 7 725.5092 -1.9
726.5075 C40H73NO8P+ 8 726.5068 0.87
727.2649 C42H43NNaO7P+ 1 727.2669 -2.75
784.5847 C42H84NNaO8P+ 1 784.5827 2.52
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
71.0847 74.3 2
83.084 120.4 4
86.0962 159.9 5
101.1146 53 1
146.9817 571.7 20
206.0553 113.3 4
226.1811 46.1 1
253.2533 251.6 9
360.327 53 1
414.9527 50.9 1
455.2464 70 2
492.3432 98.1 3
514.33 38.1 1
552.322 87.3 3
579.5364 275 9
601.5192 946.8 33
602.5221 230.5 8
620.996 88.2 3
724.3538 200.4 7
725.5078 2323.5 83
726.5075 196.6 7
727.2649 29.4 1
784.5847 27878.6 999
//
