ACCESSION: MSBNK-RIKEN_IMS-LQA00235
RECORD_TITLE: PE(18:0/18-HETE); LC-ESI-QTOF; MS2
DATE: 2023.12.21 (Created 2017.09.05)
AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
LICENSE: CC BY
COMMENT: RIKEN oxidized phospholipids

CH$NAME: PE(18:0/18-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₈NO₉P
CH$EXACT_MASS: 783.541417
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC
CH$IUPAC: InChI=1S/C43H78NO9P/c1-3-5-6-7-8-9-10-11-12-16-19-22-25-28-31-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44)53-43(47)35-32-29-26-23-20-17-14-13-15-18-21-24-27-30-33-40(45)4-2/h14-15,17-18,23-24,26-27,40-41,45H,3-13,16,19-22,25,28-39,44H2,1-2H3,(H,48,49)/b17-14-,18-15-,26-23-,27-24-
CH$LINK: INCHIKEY NHRFTZYANCXZIC-ULZSGHTGSA-N
CH$LINK: PUBCHEM CID:134752325

AC$INSTRUMENT: Acquity UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 um), Sciex TripleTOF5600
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30-50

MS$FOCUSED_ION: PRECURSOR_M/Z 782.5341436
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0045000900-21f35cf6deb7d10102c6
PK$NUM_PEAK: 273
PK$PEAK: m/z int. rel.int.
  78.96061 20 18
  140.0097 41 36
  140.0114 20 18
  140.0147 41 36
  140.0181 31 28
  152.9979 20 18
  188.8047 20 18
  196.0284 31 28
  196.0324 51 45
  196.0383 51 45
  196.0403 41 36
  196.0423 51 45
  196.0462 31 28
  196.0502 20 18
  214.0479 31 28
  217.1597 20 18
  217.1868 41 36
  217.1888 31 28
  217.1909 41 36
  217.193 20 18
  217.1951 31 28
  217.1972 41 36
  217.1992 20 18
  217.2013 41 36
  217.2034 31 28
  227.2059 20 18
  228.0489 20 18
  243.1793 20 18
  255.2263 31 28
  255.2331 20 18
  255.2421 20 18
  255.2444 31 28
  256.2372 31 28
  257.2229 31 28
  257.2251 20 18
  257.2274 20 18
  257.2296 20 18
  257.2319 31 28
  257.2342 20 18
  261.1686 31 28
  261.1709 20 18
  261.1732 71 63
  261.1754 61 54
  261.1777 82 73
  261.18 143 127
  261.1823 92 82
  261.1846 184 163
  261.1868 153 136
  261.1891 163 145
  261.1914 92 82
  261.1937 92 82
  261.196 122 108
  261.1982 122 108
  261.2005 20 18
  261.2028 31 28
  275.2327 31 28
  275.2351 20 18
  275.2397 31 28
  277.226 31 28
  279.2218 20 18
  279.2312 20 18
  279.2359 20 18
  281.2389 20 18
  281.2484 51 45
  281.2507 20 18
  281.2531 31 28
  282.3806 20 18
  283.1398 21 19
  283.2015 52 46
  283.2134 21 19
  283.2182 21 19
  283.2419 31 28
  283.2443 62 55
  283.2466 41 36
  283.249 84 75
  283.2514 243 216
  283.2538 266 236
  283.2562 320 284
  283.2585 437 388
  283.2609 459 407
  283.2633 428 380
  283.2657 533 473
  283.268 521 462
  283.2704 521 462
  283.2728 374 332
  283.2751 341 303
  283.2775 266 236
  283.2799 106 94
  283.2823 96 85
  283.2846 96 85
  283.287 53 47
  283.2894 21 19
  283.2918 11 10
  283.2942 21 19
  283.2965 43 38
  283.4366 20 18
  284.2568 11 10
  301.1944 20 18
  301.1969 41 36
  301.1993 20 18
  301.2018 20 18
  301.2042 31 28
  301.2067 92 82
  301.2091 143 127
  301.2116 133 118
  301.214 204 181
  301.2165 71 63
  301.2189 214 190
  301.2214 122 108
  301.2238 71 63
  301.2263 122 108
  301.2287 122 108
  301.2312 41 36
  301.2361 41 36
  301.2508 20 18
  305.241 20 18
  305.2484 20 18
  305.2558 20 18
  317.2133 20 18
  318.2194 21 19
  318.237 21 19
  318.2521 21 19
  318.2646 21 19
  318.6953 21 19
  318.8892 21 19
  319.1841 42 37
  319.2043 87 77
  319.2068 110 98
  319.2093 184 163
  319.2118 265 235
  319.2143 527 468
  319.2169 464 412
  319.2194 605 537
  319.2219 814 722
  319.2244 518 460
  319.227 961 853
  319.2295 780 692
  319.232 834 740
  319.2345 807 716
  319.237 605 537
  319.2396 514 456
  319.2421 319 283
  319.2446 198 176
  319.2471 242 215
  319.2496 78 69
  319.2522 77 68
  319.2547 66 59
  319.2572 32 28
  319.2597 44 39
  319.2622 33 29
  319.2648 11 10
  319.2723 11 10
  319.2748 21 19
  319.6784 11 10
  319.9307 11 10
  320.2513 20 18
  363.2447 20 18
  363.2527 20 18
  435.2635 20 18
  462.2874 20 18
  462.2995 20 18
  462.3086 31 28
  478.3051 20 18
  480.2759 31 28
  480.2821 20 18
  480.2883 31 28
  480.2914 41 36
  480.2945 71 63
  480.2976 41 36
  480.3007 51 45
  480.3038 41 36
  480.3069 163 145
  480.3099 153 136
  480.313 51 45
  480.3161 61 54
  480.3192 61 54
  480.3223 51 45
  480.3254 31 28
  480.3285 41 36
  480.3316 41 36
  480.3347 31 28
  480.3409 20 18
  480.344 20 18
  498.2645 20 18
  498.2708 20 18
  498.2771 20 18
  554.2843 20 18
  695.4686 20 18
  695.4983 20 18
  695.502 20 18
  695.5132 20 18
  778.4784 20 18
  778.4823 20 18
  778.4863 20 18
  778.4902 31 28
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  778.498 20 18
  778.502 51 45
  778.5059 41 36
  778.5099 71 63
  778.5138 31 28
  778.5178 31 28
  778.5217 41 36
  778.5256 92 82
  778.5295 61 54
  778.5335 41 36
  778.5374 71 63
  778.5414 71 63
  778.5493 20 18
  778.5571 20 18
  778.561 31 28
  779.5141 20 18
  780.0106 20 18
  782.4438 20 18
  782.4517 31 28
  782.4596 20 18
  782.4636 41 36
  782.4675 93 83
  782.4714 52 46
  782.4754 11 10
  782.4794 34 30
  782.4833 110 98
  782.4872 174 154
  782.4911 170 151
  782.4951 173 153
  782.4991 341 303
  782.503 274 243
  782.507 377 334
  782.5109 471 418
  782.5148 577 512
  782.5188 742 658
  782.5228 808 717
  782.5267 822 729
  782.5306 1095 971
  782.5346 1126 999
  782.5385 901 799
  782.5425 918 814
  782.5464 834 740
  782.5504 879 780
  782.5543 800 710
  782.5583 707 627
  782.5622 703 624
  782.5662 578 513
  782.5701 393 349
  782.5741 279 248
  782.578 382 339
  782.582 244 216
  782.5859 128 114
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  782.5938 133 118
  782.5978 35 31
  782.6017 35 31
  782.6057 67 59
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  782.6135 45 40
  782.6175 20 18
  782.6215 12 11
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  783.5375 82 73
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  783.5453 51 45
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  783.5533 31 28
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  783.5651 31 28
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  783.573 41 36
  783.577 31 28
  783.5888 20 18
//