ACCESSION: MSBNK-RIKEN_IMS-LQA00247
RECORD_TITLE: PE(18:1/10-HDoHE); 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$NAME: PE(18:1/10-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₅H₇₆NO₉P
CH$EXACT_MASS: 805.525767
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C45H76NO9P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-28-32-36-44(48)52-40-43(41-54-56(50,51)53-39-38-46)55-45(49)37-33-29-25-24-27-31-35-42(47)34-30-26-22-20-14-12-10-8-6-4-2/h6,8,12,14,16-17,22,25-27,29-31,34,42-43,47H,3-5,7,9-11,13,15,18-21,23-24,28,32-33,35-41,46H2,1-2H3,(H,50,51)/b8-6-,14-12-,17-16-,26-22-,29-25-,31-27-,34-30+
CH$LINK: INCHIKEY UQIVYXQHOJQQHM-PFPHDYFVSA-N
CH$LINK: PUBCHEM CID:134771274

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$FOCUSED_ION: PRECURSOR_M/Z 804.5184935
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0141000090-66a493bb9a458e524742
PK$NUM_PEAK: 192
PK$PEAK: m/z int. rel.int.
  135.1158 31 36
  135.119 20 23
  135.1207 20 23
  137.0911 20 23
  140.0107 20 23
  140.0141 20 23
  153.0828 41 48
  153.0862 41 48
  153.088 51 60
  153.0897 82 96
  153.0915 82 96
  153.0932 41 48
  153.095 61 71
  153.0967 31 36
  153.1002 61 71
  153.102 20 23
  161.1272 31 36
  161.1307 31 36
  161.1361 61 71
  161.1433 20 23
  181.0716 20 23
  181.0754 31 36
  181.0773 20 23
  181.0792 51 60
  181.0811 41 48
  181.083 41 48
  181.0849 41 48
  181.0887 31 36
  181.0906 41 48
  181.0963 20 23
  190.1324 20 23
  190.1363 20 23
  196.0278 31 36
  196.0337 51 60
  196.0356 41 48
  196.0376 31 36
  196.0396 31 36
  196.0534 20 23
  227.1669 20 23
  227.1754 20 23
  227.1818 31 36
  253.2077 20 23
  253.2167 20 23
  261.2637 20 23
  281.2075 20 23
  281.2146 31 36
  281.2169 20 23
  281.2193 84 98
  281.2217 42 49
  281.2241 116 136
  281.2264 178 208
  281.2288 116 136
  281.2312 190 223
  281.2335 180 211
  281.2359 169 198
  281.2383 454 532
  281.2406 266 312
  281.243 383 449
  281.2454 585 685
  281.2477 565 662
  281.2501 427 500
  281.2524 448 525
  281.2548 329 385
  281.2572 256 300
  281.2596 171 200
  281.2619 118 138
  281.2643 117 137
  281.2667 43 50
  281.269 20 23
  281.2714 32 37
  281.2737 53 62
  281.2809 41 48
  281.7307 11 13
  299.2282 31 36
  299.2307 20 23
  299.238 31 36
  299.2404 20 23
  299.2453 31 36
  325.1985 20 23
  325.201 31 36
  325.2036 20 23
  325.2061 20 23
  325.2112 31 36
  325.2137 41 48
  325.2162 41 48
  325.2188 71 83
  325.2213 51 60
  325.2239 20 23
  325.2264 20 23
  325.229 31 36
  325.2315 20 23
  325.2366 20 23
  325.2392 20 23
  343.1985 20 23
  343.209 20 23
  343.2115 51 60
  343.2142 71 83
  343.2168 102 119
  343.2194 92 108
  343.222 194 227
  343.2246 204 239
  343.2273 133 156
  343.2299 133 156
  343.2325 153 179
  343.2351 163 191
  343.2377 61 71
  343.2403 82 96
  343.2429 71 83
  343.2455 51 60
  343.2482 61 71
  343.2508 20 23
  343.2534 20 23
  344.237 20 23
  460.2596 20 23
  460.2717 20 23
  460.2777 31 36
  460.2868 20 23
  460.2929 20 23
  460.2989 20 23
  460.305 20 23
  478.2615 20 23
  478.2646 31 36
  478.2677 31 36
  478.2708 41 48
  478.2739 20 23
  478.2769 51 60
  478.2801 41 48
  478.2831 31 36
  478.2862 61 71
  478.2893 92 108
  478.2924 82 96
  478.2955 71 83
  478.2986 82 96
  478.3016 41 48
  478.3047 31 36
  478.3078 82 96
  478.3109 51 60
  478.3232 31 36
  478.3264 20 23
  540.2756 20 23
  719.4714 20 23
  736.5226 20 23
  804.4459 51 60
  804.4539 61 71
  804.4579 32 37
  804.4619 42 49
  804.4659 168 197
  804.4699 86 101
  804.4739 75 88
  804.4779 142 166
  804.4819 120 141
  804.4859 217 254
  804.4899 319 374
  804.4939 333 390
  804.4979 458 536
  804.5019 434 508
  804.5059 683 800
  804.5099 524 614
  804.5139 630 738
  804.5179 605 709
  804.5219 720 843
  804.5259 696 815
  804.5299 853 999
  804.5339 719 842
  804.5379 715 837
  804.5419 481 563
  804.5459 569 666
  804.5499 369 432
  804.5539 303 355
  804.5579 311 364
  804.562 267 313
  804.5659 122 143
  804.5699 156 183
  804.5739 54 63
  804.5779 77 90
  804.582 55 64
  804.5859 33 39
  804.59 33 39
  804.5939 32 37
  804.598 21 25
  804.606 20 23
  805.4947 20 23
  805.4987 31 36
  805.5027 41 48
  805.5067 20 23
  805.5147 31 36
  805.5228 41 48
  805.5267 61 71
  805.5347 20 23
  805.5508 20 23
  805.5548 20 23
  805.5668 20 23
//