ACCESSION: MSBNK-BGC_Munich-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
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  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
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  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
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  201.1823 118 2
  203.1221 64 1
  204.3107 64 1
  205.0284 52 1
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  209.0541 52 1
  211.1213 58 1
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  215.2789 86 2
  216.0656 104 2
  216.3041 44 1
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  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
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  231.0065 44 1
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  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
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  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
//