ACCESSION: MSBNK-RIKEN_IMS-LQA00183
RECORD_TITLE: PE(16:0/20-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$NAME: PE(16:0/20-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₄NO₉P
CH$EXACT_MASS: 755.510117
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCO
CH$IUPAC: InChI=1S/C41H74NO9P/c1-2-3-4-5-6-7-8-14-17-20-23-26-29-32-40(44)48-37-39(38-50-52(46,47)49-36-34-42)51-41(45)33-30-27-24-21-18-15-12-10-9-11-13-16-19-22-25-28-31-35-43/h9,11-12,15-16,19,21,24,39,43H,2-8,10,13-14,17-18,20,22-23,25-38,42H2,1H3,(H,46,47)/b11-9-,15-12-,19-16-,24-21-
CH$LINK: INCHIKEY XUIVLKWEADIAOO-BVVOHYBXSA-N
CH$LINK: PUBCHEM CID:134779889

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$FOCUSED_ION: PRECURSOR_M/Z 754.5028435
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0049000800-b648da0de33a880779cf
PK$NUM_PEAK: 243
PK$PEAK: m/z int. rel.int.
  78.96022 10 11
  78.96775 15 16
  95.05216 10 11
  135.121 10 11
  140.0043 15 16
  140.0077 20 22
  140.0127 36 40
  140.0144 15 16
  140.016 15 16
  140.0194 15 16
  177.0955 10 11
  191.179 10 11
  196.0281 10 11
  196.032 20 22
  196.034 36 40
  196.036 36 40
  196.038 15 16
  196.0399 36 40
  196.0419 20 22
  196.0439 15 16
  196.0459 15 16
  245.2075 10 11
  245.2186 10 11
  245.2252 20 22
  245.2296 10 11
  245.2318 10 11
  245.2363 15 16
  245.2385 21 23
  245.2429 10 11
  246.2449 10 11
  251.2429 10 11
  254.4467 10 11
  254.467 10 11
  255.0255 10 11
  255.208 10 11
  255.2103 15 16
  255.2125 21 23
  255.2148 89 98
  255.217 52 57
  255.2193 120 132
  255.2215 110 121
  255.2238 288 316
  255.226 252 277
  255.2283 383 420
  255.2306 337 370
  255.2328 352 386
  255.2351 406 446
  255.2373 389 427
  255.2396 316 347
  255.2418 247 271
  255.2441 121 133
  255.2463 121 133
  255.2486 53 58
  255.2509 47 52
  255.2531 37 41
  255.2554 31 34
  255.2576 10 11
  255.2599 15 16
  255.2621 10 11
  256.2369 15 16
  256.2392 10 11
  257.2249 15 16
  257.2294 10 11
  257.2317 10 11
  273.2161 20 22
  273.2231 25 27
  273.2254 15 16
  273.2277 10 11
  275.2161 10 11
  275.2278 10 11
  275.2301 10 11
  275.2325 25 27
  275.2348 46 50
  275.2372 20 22
  275.2395 31 34
  275.2419 15 16
  275.2442 10 11
  275.2465 15 16
  275.2489 20 22
  275.2512 20 22
  289.1974 10 11
  289.2021 20 22
  289.2069 15 16
  289.2094 20 22
  289.2118 25 27
  289.2141 25 27
  289.2166 36 40
  289.219 15 16
  289.2213 10 11
  289.2238 25 27
  289.2261 20 22
  289.2453 10 11
  301.1967 10 11
  301.1991 15 16
  301.2016 25 27
  301.204 31 34
  301.2065 20 22
  301.2089 31 34
  301.2114 71 78
  301.2138 82 90
  301.2162 61 67
  301.2187 66 72
  301.2212 66 72
  301.2236 20 22
  301.226 41 45
  301.2285 31 34
  301.231 51 56
  301.2334 20 22
  301.2383 10 11
  301.2408 10 11
  318.2292 20 22
  318.2318 11 12
  318.2343 10 11
  319.0932 10 11
  319.1688 11 12
  319.1864 11 12
  319.1965 15 16
  319.199 26 29
  319.2016 57 63
  319.2041 69 76
  319.2066 106 116
  319.2091 246 270
  319.2116 214 235
  319.2142 394 433
  319.2167 479 526
  319.2192 530 582
  319.2217 617 677
  319.2242 786 863
  319.2267 910 999
  319.2293 795 873
  319.2318 707 776
  319.2343 565 620
  319.2368 501 550
  319.2394 380 417
  319.2419 264 290
  319.2444 206 226
  319.2469 87 96
  319.2495 71 78
  319.252 71 78
  319.2545 49 54
  319.257 21 23
  319.2596 11 12
  319.2646 17 19
  319.2721 10 11
  320.2208 10 11
  320.2259 10 11
  320.236 15 16
  320.241 10 11
  320.2435 10 11
  321.0849 10 11
  434.2544 10 11
  434.2603 10 11
  434.2662 15 16
  434.2691 10 11
  434.2721 10 11
  434.2838 10 11
  434.2956 10 11
  445.3207 10 11
  452.2494 10 11
  452.2523 20 22
  452.2554 25 27
  452.2584 25 27
  452.2614 31 34
  452.2644 46 50
  452.2674 76 83
  452.2704 46 50
  452.2733 102 112
  452.2764 51 56
  452.2794 36 40
  452.2823 61 67
  452.2854 56 61
  452.2884 46 50
  452.2914 56 61
  452.2944 20 22
  452.2974 31 34
  452.3004 25 27
  452.3034 10 11
  452.3064 15 16
  452.3094 15 16
  452.3154 10 11
  498.2489 15 16
  498.2584 15 16
  498.2804 10 11
  516.2537 10 11
  516.2634 10 11
  516.2762 15 16
  516.2826 10 11
  516.2954 10 11
  754.4252 15 16
  754.4329 10 11
  754.4368 10 11
  754.4407 20 22
  754.4446 31 34
  754.4484 41 45
  754.4523 78 86
  754.4562 89 98
  754.4601 106 116
  754.4639 69 76
  754.4678 122 134
  754.4717 178 195
  754.4756 208 228
  754.4794 237 260
  754.4833 291 319
  754.4872 341 374
  754.4911 388 426
  754.4949 470 516
  754.4988 370 406
  754.5027 467 513
  754.5066 483 530
  754.5104 432 474
  754.5143 432 474
  754.5182 502 551
  754.5221 330 362
  754.5259 383 420
  754.5298 379 416
  754.5337 329 361
  754.5376 243 267
  754.5414 188 206
  754.5453 124 136
  754.5492 141 155
  754.5531 98 108
  754.5569 59 65
  754.5609 54 59
  754.5647 53 58
  754.5686 21 23
  754.5724 16 18
  754.5764 21 23
  754.5802 10 11
  754.588 10 11
  755.4681 15 16
  755.4719 10 11
  755.4836 10 11
  755.4874 10 11
  755.4952 15 16
  755.5146 15 16
  755.5185 20 22
  755.5223 15 16
  755.5262 15 16
  755.5301 20 22
  755.534 15 16
  755.5378 20 22
  755.5417 10 11
  755.5533 10 11
//