ACCESSION: MSBNK-RIKEN_IMS-LQA00190
RECORD_TITLE: PE(16:0/8-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$NAME: PE(16:0/8-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₄NO₉P
CH$EXACT_MASS: 755.510117
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/CC(O)\C=C/C=C\C\C=C/CCCCC
CH$IUPAC: InChI=1S/C41H74NO9P/c1-3-5-7-9-11-13-15-16-17-19-21-23-28-32-40(44)48-36-39(37-50-52(46,47)49-35-34-42)51-41(45)33-29-25-24-27-31-38(43)30-26-22-20-18-14-12-10-8-6-4-2/h12,14,20,22,24,26-27,30,38-39,43H,3-11,13,15-19,21,23,25,28-29,31-37,42H2,1-2H3,(H,46,47)/b14-12-,22-20-,27-24-,30-26-
CH$LINK: INCHIKEY FOMAQERMJBSHAU-HPYUBYMDSA-N
CH$LINK: PUBCHEM CID:134730279

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$SPLASH: splash10-0udi-0044000900-70ad2927d39ff7eb9930
PK$NUM_PEAK: 183
PK$PEAK: m/z int. rel.int.
  111.0825 20 33
  111.0839 41 68
  127.0707 20 33
  127.0754 20 33
  127.077 20 33
  127.0786 31 52
  127.0802 31 52
  140.0098 20 33
  140.0232 31 52
  152.9945 20 33
  155.0626 20 33
  155.0661 31 52
  155.0678 112 187
  155.0696 61 102
  155.0714 82 137
  155.0731 20 33
  155.0749 31 52
  155.0766 61 102
  155.0784 20 33
  155.0801 31 52
  163.1437 20 33
  163.1455 41 68
  163.1491 31 52
  163.1509 31 52
  163.1545 20 33
  196.0285 20 33
  196.0324 31 52
  253.2218 21 35
  253.2263 21 35
  254.4425 21 35
  255.2083 21 35
  255.2106 21 35
  255.2128 103 172
  255.2151 42 70
  255.2173 42 70
  255.2196 115 192
  255.2218 177 295
  255.2241 207 345
  255.2263 189 315
  255.2286 325 542
  255.2308 326 544
  255.2331 386 644
  255.2354 493 822
  255.2376 271 452
  255.2399 252 420
  255.2421 115 192
  255.2444 83 138
  255.2466 157 262
  255.2489 52 87
  255.2511 53 88
  255.2534 21 35
  255.2556 11 18
  255.2579 20 33
  255.2601 41 68
  256.2236 20 33
  257.2115 31 52
  257.2138 92 153
  257.2161 51 85
  257.2184 41 68
  257.2206 61 102
  257.2229 102 170
  257.2251 143 238
  257.2274 71 118
  257.2296 112 187
  257.2319 112 187
  257.2342 82 137
  257.2365 41 68
  257.241 20 33
  257.2523 20 33
  275.2374 20 33
  281.2412 20 33
  281.2484 31 52
  301.1919 31 52
  301.1944 20 33
  301.1993 31 52
  301.2017 31 52
  301.2042 41 68
  301.2066 112 187
  301.2091 153 255
  301.2115 61 102
  301.214 163 272
  301.2164 92 153
  301.2189 82 137
  301.2213 143 238
  301.2238 61 102
  301.2262 133 222
  301.2287 82 137
  301.2311 71 118
  301.2336 31 52
  301.2385 41 68
  302.2115 21 35
  318.1513 21 35
  319.1992 21 35
  319.2042 31 52
  319.2067 62 103
  319.2092 82 137
  319.2118 124 207
  319.2143 196 327
  319.2168 257 429
  319.2193 186 310
  319.2219 165 275
  319.2244 175 292
  319.2269 206 344
  319.2294 195 325
  319.2319 215 359
  319.2344 215 359
  319.237 92 153
  319.2395 133 222
  319.242 133 222
  319.2445 51 85
  319.2471 20 33
  319.2496 31 52
  319.2622 20 33
  319.2723 20 33
  378.2404 20 33
  391.242 20 33
  434.266 20 33
  434.269 20 33
  434.2807 20 33
  452.2491 31 52
  452.2521 31 52
  452.2611 41 68
  452.2641 61 102
  452.2671 71 118
  452.2701 71 118
  452.2731 51 85
  452.2761 61 102
  452.2791 71 118
  452.2821 61 102
  452.2851 71 118
  452.2881 41 68
  452.2911 41 68
  452.2941 31 52
  452.3091 20 33
  498.258 20 33
  498.2674 20 33
  498.2705 20 33
  498.2863 20 33
  516.2501 20 33
  736.5144 21 35
  754.42 21 35
  754.4316 61 102
  754.4433 114 190
  754.4471 20 33
  754.451 53 88
  754.4549 83 138
  754.4588 94 157
  754.4626 146 243
  754.4666 139 232
  754.4704 172 287
  754.4743 172 287
  754.4781 315 525
  754.4821 294 490
  754.4859 347 579
  754.4898 293 489
  754.4937 555 926
  754.4976 426 710
  754.5014 599 999
  754.5053 513 856
  754.5092 480 801
  754.5131 578 964
  754.5169 478 797
  754.5208 370 617
  754.5247 423 705
  754.5286 347 579
  754.5324 251 419
  754.5363 185 309
  754.5402 303 505
  754.5441 98 163
  754.5479 130 217
  754.5518 55 92
  754.5557 32 53
  754.5596 54 90
  754.5634 22 37
  754.5673 32 53
  754.5712 20 33
  754.5751 34 57
  754.5828 20 33
  755.4861 20 33
  755.5056 21 35
  755.5133 20 33
  755.5172 31 52
  755.5288 20 33
//