MassBank Record: RP012103



 PC(16:0/0:0); 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: RP012103
RECORD_TITLE: PC(16:0/0:0); LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.22
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 121

CH$NAME: PC(16:0/0:0) CH$NAME: Palmitoyllysolectithin CH$NAME: (3-hexadecanoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C24H50NO7P CH$EXACT_MASS: 495.3325 CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC[N+](C)(C)C CH$IUPAC: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 CH$LINK: CAS 14863-27-5 CH$LINK: LIPIDMAPS LMGP01050113 CH$LINK: PUBCHEM CID:86554 CH$LINK: INCHIKEY ASWBNKHCZGQVJV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 78064
AC$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 5.987 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 496.3396 MS$FOCUSED_ION: PRECURSOR_M/Z 496.3398 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: splash10-0f89-2900000000-08c24dea68d5c66e0f54 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 57.0329 348 1 69.0693 690 3 71.0848 4824 26 81.0692 1564 8 83.085 1426 7 85.1008 2138 11 86.0959 82722 448 89.0606 192 1 95.0855 1840 9 97.1007 638 3 98.9841 514 2 99.116 464 2 104.1068 149750 811 106.1119 444 2 109.1015 318 1 124.9996 6252 33 163.0157 768 4 166.0624 1768 9 181.0257 570 3 184.0728 184370 999 185.0766 10024 54 186.0776 1278 6 239.2392 508 2 240.1005 286 1 257.2474 316 1 258.1097 2342 12 283.262 504 2 313.2736 13172 71 314.2774 2518 13 419.2562 1526 8 420.2585 312 1 478.3293 3898 21 479.332 1332 7 480.3321 230 1 496.3382 706 3 //