MassBank Record: RP026102



 1-palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine; 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: RP026102
RECORD_TITLE: 1-palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine; 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 261

CH$NAME: 1-palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine CH$NAME: 1-palmitoyl-sn-glycero-3-phosphoethanolamine CH$NAME: 2-azaniumylethyl [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] phosphate CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C21H44NO7P CH$EXACT_MASS: 453.2855 CH$SMILES: [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCCN CH$IUPAC: InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1 CH$LINK: CHEBI 73134 CH$LINK: LIPIDMAPS LMGP02050002 CH$LINK: PUBCHEM CID:9547069 CH$LINK: INCHIKEY YVYMBNSKXOXSKW-HXUWFJFHSA-N CH$LINK: CHEMSPIDER 7826019
AC$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 5.967 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 454.2924 MS$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: splash10-03di-0009200000-856f98ee2b0d95a86b66 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 64.0634 194 1 71.0851 266 1 142.0262 208 1 155.0105 696 4 173.0193 180 1 198.0515 1252 7 216.0634 2564 15 217.0651 174 1 239.236 712 4 282.2789 4638 28 283.2831 670 4 313.2735 164242 999 314.2771 38198 232 315.2798 2684 16 393.2399 18618 113 394.2437 3644 22 395.2493 356 2 436.2822 32578 198 437.286 7834 47 438.2874 594 3 454.2926 29672 180 456.2975 862 5 //