ACCESSION: MSBNK-RIKEN_IMS-LQA00194
RECORD_TITLE: PE(16:0e/4-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$NAME: PE(16:0e/4-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₆NO₈P
CH$EXACT_MASS: 765.530852
CH$SMILES: CCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-41(45)34-35-43(46)52-42(40-51-53(47,48)50-38-36-44)39-49-37-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21,23,27,29,31,33,41-42,45H,3-4,6,8-10,12,14-16,18,20,22,24-26,28,30,32,34-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,19-17-,23-21-,29-27-,33-31+
CH$LINK: INCHIKEY IDPCOHSYCVCJIV-RMHQBJAJSA-N
CH$LINK: PUBCHEM CID:134737586

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$FOCUSED_ION: PRECURSOR_M/Z 764.5235789
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-0033601900-499a1b59d671d256f40c
PK$NUM_PEAK: 239
PK$PEAK: m/z int. rel.int.
  101.0196 41 76
  101.021 51 95
  101.0224 31 58
  101.0238 102 189
  101.0252 51 95
  101.0267 31 58
  101.0281 41 76
  101.0295 41 76
  101.0366 20 37
  115.041 20 37
  133.1013 20 37
  135.1111 20 37
  135.1226 20 37
  140.0126 31 58
  168.04 20 37
  168.0436 20 37
  173.1279 20 37
  173.1297 31 58
  227.1822 41 76
  227.1865 41 76
  227.1886 20 37
  227.1929 51 95
  227.195 61 113
  227.1971 31 58
  227.1992 51 95
  227.2014 82 152
  227.2035 41 76
  227.2056 71 132
  227.2078 51 95
  227.212 20 37
  241.1854 31 58
  241.1985 41 76
  241.2007 20 37
  241.2073 20 37
  241.2139 20 37
  241.2182 20 37
  241.2204 31 58
  241.227 31 58
  253.2104 41 76
  253.2172 31 58
  253.2284 20 37
  254.2218 20 37
  255.2171 20 37
  255.2194 20 37
  255.2216 41 76
  255.2239 82 152
  255.2262 133 247
  255.2284 122 227
  255.2307 82 152
  255.2329 51 95
  255.2352 51 95
  255.2374 31 58
  255.2397 82 152
  255.2419 61 113
  255.2442 31 58
  255.2487 20 37
  277.2165 20 37
  281.2104 31 58
  281.2128 20 37
  281.2151 51 95
  281.2175 31 58
  281.2198 71 132
  281.2222 41 76
  281.2246 82 152
  281.227 71 132
  281.2293 82 152
  281.2317 82 152
  281.2341 71 132
  281.2364 51 95
  281.2388 61 113
  281.2411 20 37
  281.2435 61 113
  281.2483 20 37
  284.2519 20 37
  284.2709 31 58
  299.2337 41 76
  299.2435 31 58
  303.2278 20 37
  303.2327 20 37
  303.2401 20 37
  303.2426 20 37
  303.245 20 37
  303.2475 20 37
  325.2016 20 37
  325.2067 20 37
  325.2143 20 37
  325.2194 31 58
  325.2296 20 37
  325.2321 20 37
  343.1939 20 37
  343.2018 20 37
  343.207 31 58
  343.2096 102 189
  343.2122 71 132
  343.2148 71 132
  343.2175 102 189
  343.2201 163 303
  343.2227 224 416
  343.2253 153 284
  343.2279 286 531
  343.2305 184 342
  343.2332 163 303
  343.2357 122 227
  343.2384 102 189
  343.241 82 152
  343.2436 51 95
  343.2462 20 37
  343.2488 20 37
  343.2541 41 76
  345.2279 20 37
  345.2332 20 37
  345.2358 20 37
  345.2384 20 37
  345.241 31 58
  345.2437 20 37
  345.2463 82 152
  345.2489 31 58
  345.2515 31 58
  345.2542 20 37
  377.237 31 58
  377.2397 20 37
  377.2425 51 95
  377.2452 20 37
  377.248 31 58
  377.2507 31 58
  377.2534 31 58
  377.2589 31 58
  377.2617 31 58
  420.2734 20 37
  420.2763 20 37
  420.2792 20 37
  420.2821 51 95
  420.285 31 58
  420.2879 41 76
  420.2908 41 76
  420.2937 82 152
  420.2966 31 58
  420.3024 20 37
  420.3053 20 37
  436.2742 31 58
  436.2771 20 37
  436.2801 51 95
  436.283 31 58
  436.2889 41 76
  436.3007 52 97
  436.3066 42 78
  436.9081 21 39
  437.2709 21 39
  438.2628 20 37
  438.2658 31 58
  438.2687 51 95
  438.2717 51 95
  438.2746 62 115
  438.2776 104 193
  438.2805 179 332
  438.2835 263 488
  438.2864 263 488
  438.2894 200 371
  438.2924 233 433
  438.2953 286 531
  438.2982 391 726
  438.3012 306 568
  438.3042 425 789
  438.3071 286 531
  438.3101 264 490
  438.313 254 472
  438.316 170 316
  438.3189 95 176
  438.3219 126 234
  438.3248 96 178
  438.3278 31 58
  438.3307 21 39
  438.3337 21 39
  438.3367 21 39
  438.3455 20 37
  439.312 20 37
  452.2708 11 20
  480.2981 20 37
  677.5035 20 37
  690.4742 20 37
  690.4816 20 37
  690.4853 61 113
  690.489 31 58
  690.4927 20 37
  690.4965 61 113
  690.5001 71 132
  690.5038 41 76
  690.5076 41 76
  690.5113 112 208
  690.515 102 189
  690.5187 51 95
  690.5224 71 132
  690.5261 82 152
  690.5298 82 152
  690.5335 61 113
  690.5372 31 58
  690.541 51 95
  690.5446 61 113
  690.5521 51 95
  690.5558 20 37
  690.5743 20 37
  762.1152 20 37
  764.4463 21 39
  764.4658 21 39
  764.4697 42 78
  764.4736 41 76
  764.4814 137 254
  764.4853 146 271
  764.4892 125 232
  764.4931 240 446
  764.497 137 254
  764.5009 268 498
  764.5048 291 540
  764.5087 225 418
  764.5126 341 633
  764.5165 213 396
  764.5204 376 698
  764.5243 398 739
  764.5282 464 862
  764.5321 385 715
  764.536 538 999
  764.5399 377 700
  764.5438 375 696
  764.5477 290 538
  764.5516 235 436
  764.5555 280 520
  764.5594 238 442
  764.5634 151 280
  764.5672 161 299
  764.5711 117 217
  764.575 117 217
  764.5789 53 98
  764.5828 22 41
  764.5867 42 78
  764.5984 20 37
  764.6063 11 20
  764.6141 31 58
  764.657 20 37
  765.539 20 37
//