MassBank Record: RP026103



 1-palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine; 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: RP026103
RECORD_TITLE: 1-palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine; 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 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 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 5.967 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-8139000000-81cb8c69b4613de4b97d PK$NUM_PEAK: 210 PK$PEAK: m/z int. rel.int. 59.0041 52 1 63.198 94 2 65.0388 66 1 66.0092 58 1 66.2214 44 1 67.0537 2496 61 68.0573 252 6 68.1434 48 1 69.0694 2776 68 71.0849 17156 420 72.0444 62 1 75.0446 142 3 76.2265 64 1 80.1567 42 1 81.0695 3976 97 83.085 3188 78 84.2942 84 2 85.1009 6866 168 86.0153 58 1 86.1309 58 1 88.0056 100 2 89.0593 428 10 91.0017 44 1 92.0629 70 1 95.0851 3906 95 95.9967 44 1 97.065 60 1 97.1007 1178 28 98.9837 1408 34 99.0789 158 3 99.1169 364 8 103.0752 316 7 109.1004 1504 36 110.1061 128 3 111.1152 206 5 111.2079 46 1 112.1454 50 1 113.132 54 1 114.0453 46 1 114.1984 42 1 116.9921 62 1 117.0637 52 1 119.0211 42 1 119.0919 72 1 120.0986 44 1 121.3023 42 1 122.117 46 1 123.1165 200 4 123.2307 72 1 124.0167 168 4 124.95 86 2 124.9971 64 1 127.1491 64 1 128.0014 72 1 129.091 44 1 130.0995 42 1 131.1049 46 1 131.2013 48 1 132.2182 50 1 138.006 108 2 144.1856 60 1 144.3155 50 1 146.0787 60 1 147.118 44 1 147.992 78 1 148.2882 42 1 149.1174 52 1 150.0328 50 1 150.2552 52 1 151.1499 96 2 153.0591 50 1 154.308 54 1 155.0102 1232 30 159.0804 46 1 159.1016 56 1 159.1387 70 1 160.1558 56 1 161.11 44 1 161.1747 48 1 164.2073 50 1 165.1638 58 1 166.1715 48 1 167.9761 70 1 168.2895 66 1 171.1379 46 1 171.2519 44 1 173.021 304 7 174.006 48 1 174.1056 48 1 174.991 44 1 176.0766 64 1 177.137 44 1 178.9886 80 1 179.1781 74 1 179.3381 44 1 179.3544 62 1 180.0024 46 1 180.3381 74 1 180.9771 48 1 182.2447 100 2 184.1376 42 1 185.9445 46 1 188.0912 100 2 188.9624 50 1 191.1123 46 1 193.0296 88 2 195.2306 46 1 196.2761 126 3 197.9721 44 1 198.0517 182 4 199.136 44 1 199.3124 42 1 201.1823 118 2 203.1221 64 1 204.3107 64 1 205.0284 52 1 206.3014 52 1 207.1871 42 1 209.0541 52 1 211.1213 58 1 213.0521 48 1 215.2789 86 2 216.0656 104 2 216.3041 44 1 216.982 60 1 218.2707 52 1 219.1149 100 2 219.1963 46 1 219.2101 94 2 220.0235 76 1 221.017 94 2 221.1921 42 1 221.2235 100 2 222.1637 60 1 223.156 56 1 228.1002 66 1 229.1126 94 2 229.9588 46 1 231.0065 44 1 231.3083 44 1 232.0977 64 1 235.0999 44 1 236.2795 64 1 238.0909 72 1 238.2958 78 1 239.2365 772 18 240.0005 44 1 240.2431 130 3 240.3128 42 1 243.2219 62 1 243.9894 102 2 244.2902 48 1 245.1647 66 1 245.1877 78 1 246.2207 44 1 248.1538 42 1 249.2128 58 1 249.9502 64 1 251.0938 62 1 252.0084 44 1 252.1134 72 1 253.9985 46 1 257.247 606 14 258.2486 174 4 260.0162 44 1 262.0108 44 1 262.2485 46 1 264.1363 56 1 264.2919 64 1 265.0325 46 1 266.136 96 2 266.1536 64 1 266.2766 64 1 269.1045 102 2 270.0851 110 2 271.0103 74 1 271.2313 74 1 271.3312 44 1 274.9488 54 1 274.9722 60 1 275.2574 120 2 276.2753 80 1 276.2927 54 1 281.3285 68 1 282.279 10358 253 282.9906 118 2 283.282 1712 41 284.1017 48 1 284.2849 182 4 285.0304 88 2 287.996 44 1 291.3372 42 1 294.951 64 1 295.0218 76 1 297.9743 44 1 298.0884 52 1 301.1402 76 1 301.2436 72 1 302.1962 50 1 308.2799 44 1 310.1522 48 1 311.9622 46 1 313.2737 40760 999 314.2774 8122 199 314.9809 42 1 315.1005 56 1 315.2523 74 1 315.2796 594 14 316.0137 42 1 316.1235 50 1 //