MassBank Record: RP026303



 1-tridecanoyl-2-hydroxy-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP026303
RECORD_TITLE: 1-tridecanoyl-2-hydroxy-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.27
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 263

CH$NAME: 1-tridecanoyl-2-hydroxy-sn-glycero-3-phosphocholine CH$NAME: 1-tridecanoyl-sn-glycero-3-phosphocholine CH$NAME: [(2R)-2-hydroxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C21H44NO7P CH$EXACT_MASS: 453.2855 CH$SMILES: [H][C@@](O)(COC(=O)CCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C CH$IUPAC: InChI=1S/C21H44NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22(2,3)4/h20,23H,5-19H2,1-4H3/t20-/m1/s1 CH$LINK: LIPIDMAPS LMGP01050001 CH$LINK: PUBCHEM CID:24779450 CH$LINK: INCHIKEY WNRCJJWBAXNAPE-HXUWFJFHSA-N CH$LINK: CHEMSPIDER 24686170
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 5.077 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 454.2923 MS$FOCUSED_ION: PRECURSOR_M/Z 454.2928 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-0uei-3900000000-ddaff34c7f2f0814eebf PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 55.0546 290 1 57.0325 784 3 61.0774 216 1 69.0695 1114 5 81.0692 2704 13 83.085 1412 7 85.0644 214 1 85.1004 3412 17 86.0958 145134 737 89.0591 386 1 95.0853 3982 20 97.1011 1286 6 98.9837 1000 5 99.1159 454 2 103.0756 302 1 104.1067 196670 999 106.111 506 2 109.1007 1518 7 111.1169 208 1 123.1171 258 1 124.9996 11990 60 163.0151 826 4 166.0618 3166 16 181.0267 484 2 184.0726 180896 918 185.0761 9950 50 186.0769 742 3 197.1904 730 3 199.0348 340 1 215.1995 350 1 240.0994 310 1 258.11 1068 5 271.2261 14248 72 272.2299 2516 12 273.2337 212 1 377.208 868 4 378.2119 266 1 436.2831 1668 8 437.2836 236 1 454.2925 280 1 //