MassBank Record: RP025802



 1-Stearoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP025802
RECORD_TITLE: 1-Stearoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 20; 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 258

CH$NAME: 1-Stearoyl-sn-glycero-3-phosphocholine CH$NAME: 1-octadecanoyl-sn-glycero-3-phosphocholine CH$NAME: [(2R)-2-hydroxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C26H54NO7P CH$EXACT_MASS: 523.3638 CH$SMILES: [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C CH$IUPAC: InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1 CH$LINK: CHEBI 73858 CH$LINK: LIPIDMAPS LMGP01050026 CH$LINK: PUBCHEM CID:497299 CH$LINK: INCHIKEY IHNKQIMGVNPMTC-RUZDIDTESA-N CH$LINK: CHEMSPIDER 435389
AC$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 20 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 6.585 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 524.3709 MS$FOCUSED_ION: PRECURSOR_M/Z 524.3711 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: splash10-00di-0200090000-935840b418e644eebfb6 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 86.0959 1564 2 104.1065 131538 202 184.0728 52996 81 185.0771 866 1 258.1104 852 1 506.3607 47838 73 507.3642 11412 17 508.3686 1338 2 523.2574 690 1 523.2876 938 1 523.3139 1246 1 523.3373 1428 2 523.3609 1068 1 524.3709 648910 999 526.3778 35442 54 //