MassBank Record: RP025803



 1-Stearoyl-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: RP025803
RECORD_TITLE: 1-Stearoyl-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 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 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 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: splash10-0f89-1900000000-aa5018702f41ad043a8a PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 69.0694 628 2 71.0848 4696 16 81.0696 1250 4 83.085 1014 3 85.1007 2420 8 86.0958 107374 377 95.0852 1466 5 97.1012 994 3 98.9837 576 2 99.1173 524 1 104.1067 276324 970 106.1126 424 1 109.0998 694 2 124.9996 7950 27 163.0145 786 2 166.0623 2032 7 181.0246 598 2 184.0727 284486 999 185.0761 14360 50 186.0779 1834 6 199.0368 360 1 240.1 388 1 258.1102 3812 13 259.1101 320 1 341.3051 16240 57 342.3087 2568 9 343.3086 304 1 447.2873 2348 8 448.29 644 2 506.3602 11810 41 507.3629 3270 11 508.3677 532 1 524.3709 2576 9 //