ACCESSION: MSBNK-RIKEN_IMS-LQA00215
RECORD_TITLE: PE(16:1e/15-HETE); LC-ESI-QTOF; MS2
DATE: 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$NAME: PE(16:1e/15-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₄NO₈P
CH$EXACT_MASS: 740.018
CH$SMILES: CCCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCCC
CH$IUPAC: InChI=1S/C41H74NO8P/c1-3-5-7-8-9-10-11-12-13-17-20-23-26-30-35-47-37-40(38-49-51(45,46)48-36-34-42)50-41(44)33-29-25-22-19-16-14-15-18-21-24-28-32-39(43)31-27-6-4-2/h14-15,19,21-22,24,28,30,32,35,39-40,43H,3-13,16-18,20,23,25-27,29,31,33-34,36-38,42H2,1-2H3,(H,45,46)/b15-14-,22-19-,24-21-,32-28+,35-30-
CH$LINK: INCHIKEY TVCKHWPNRMOVCP-IKUYWAENSA-N
CH$LINK: PUBCHEM CID:134768841

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$FOCUSED_ION: PRECURSOR_M/Z 738.5079288
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0025200900-ef2c4974c2b5d4e8ffa2
PK$NUM_PEAK: 236
PK$PEAK: m/z int. rel.int.
  78.95752 20 20
  78.96003 20 20
  78.96254 20 20
  78.96379 20 20
  113.0938 51 52
  113.0953 20 20
  113.0983 31 31
  121.0977 20 20
  121.0993 20 20
  121.1024 20 20
  121.1039 31 31
  133.0993 20 20
  140.0089 20 20
  140.0106 41 41
  175.14 31 31
  175.1419 20 20
  175.1438 41 41
  175.1456 102 103
  175.1475 133 134
  175.1494 71 72
  175.1512 61 62
  175.1531 41 41
  175.155 51 52
  175.1568 31 31
  175.1587 31 31
  196.0314 41 41
  196.0333 51 52
  196.0353 41 41
  196.0373 41 41
  196.0393 51 52
  196.0412 41 41
  196.0432 20 20
  196.0452 20 20
  201.1273 20 20
  203.1775 41 41
  203.1876 41 41
  205.129 20 20
  219.1238 41 41
  219.1259 51 52
  219.128 71 72
  219.1301 92 93
  219.1322 92 93
  219.1342 204 206
  219.1363 163 165
  219.1384 184 186
  219.1405 122 123
  219.1426 143 144
  219.1447 82 83
  219.1468 82 83
  219.1489 92 93
  219.153 20 20
  239.236 20 20
  239.2381 51 52
  239.2403 20 20
  239.2425 41 41
  239.2469 31 31
  257.2103 31 31
  257.2126 20 20
  257.2149 71 72
  257.2171 61 62
  257.2194 71 72
  257.2216 153 155
  257.2239 173 175
  257.2262 92 93
  257.2285 143 144
  257.2307 143 144
  257.233 102 103
  257.2352 41 41
  257.2375 92 93
  257.2397 112 113
  257.242 61 62
  257.2443 31 31
  257.2466 20 20
  257.2511 20 20
  275.2314 20 20
  275.2338 21 21
  275.2361 20 20
  275.2385 20 20
  275.2525 20 20
  301.1784 21 21
  301.1857 20 20
  301.1906 31 31
  301.1931 31 31
  301.198 21 21
  301.2004 62 63
  301.2029 134 135
  301.2053 187 189
  301.2078 228 230
  301.2102 258 261
  301.2126 268 271
  301.2151 289 292
  301.2176 227 229
  301.22 268 271
  301.2225 257 260
  301.2249 164 166
  301.2274 62 63
  301.2298 61 62
  301.2323 21 21
  301.2347 72 73
  301.2372 72 73
  301.2396 21 21
  301.2469 21 21
  301.2519 20 20
  318.2003 21 21
  318.223 20 20
  318.2331 21 21
  318.2507 21 21
  319.2003 41 41
  319.2029 64 65
  319.2054 72 73
  319.2079 96 97
  319.2104 129 130
  319.213 149 151
  319.2155 307 310
  319.218 371 375
  319.2205 246 248
  319.223 516 521
  319.2255 521 526
  319.2281 455 460
  319.2306 611 617
  319.2331 620 626
  319.2356 390 394
  319.2382 367 371
  319.2407 238 240
  319.2432 184 186
  319.2457 96 97
  319.2482 75 76
  319.2508 44 44
  319.2533 32 32
  319.2558 32 32
  319.2583 20 20
  319.2634 20 20
  319.894 11 11
  320.0277 11 11
  320.164 11 11
  320.2297 20 20
  320.2322 31 31
  321.954 11 11
  418.2433 20 20
  418.2462 20 20
  418.252 61 62
  418.2548 41 41
  418.2577 51 52
  418.2606 31 31
  418.2635 61 62
  418.2664 51 52
  418.2693 51 52
  418.2721 112 113
  418.275 82 83
  418.2779 112 113
  418.2808 102 103
  418.2866 61 62
  418.2895 41 41
  418.2923 31 31
  418.2952 20 20
  420.8096 21 21
  421.2612 21 21
  436.2367 31 31
  436.2485 21 21
  436.2514 93 94
  436.2544 62 63
  436.2573 21 21
  436.2603 72 73
  436.2632 73 74
  436.2662 134 135
  436.2691 165 167
  436.2721 208 210
  436.275 144 145
  436.278 177 179
  436.2809 331 334
  436.2838 279 282
  436.2868 260 263
  436.2898 198 200
  436.2927 291 294
  436.2957 208 210
  436.2986 146 147
  436.3015 104 105
  436.3045 115 116
  436.3074 42 42
  436.3104 83 84
  436.3133 20 20
  436.3163 20 20
  436.3281 20 20
  737.6119 21 21
  738.436 20 20
  738.4398 31 31
  738.4475 54 55
  738.4514 64 65
  738.4551 22 22
  738.459 33 33
  738.4628 179 181
  738.4667 186 188
  738.4705 233 235
  738.4743 210 212
  738.4781 302 305
  738.482 399 403
  738.4858 381 385
  738.4897 559 565
  738.4935 622 628
  738.4973 587 593
  738.5012 709 716
  738.505 791 799
  738.5089 715 722
  738.5127 747 755
  738.5165 766 774
  738.5203 789 797
  738.5242 989 999
  738.528 539 544
  738.5319 692 699
  738.5357 451 456
  738.5395 426 430
  738.5433 361 365
  738.5472 294 297
  738.551 214 216
  738.5549 124 125
  738.5587 123 124
  738.5625 67 68
  738.5663 33 33
  738.5702 45 45
  738.574 22 22
  738.5779 11 11
  738.597 11 11
  738.7427 12 12
  738.8655 11 11
  739.4754 20 20
  739.4792 20 20
  739.4869 31 31
  739.4908 20 20
  739.4946 20 20
  739.5023 51 52
  739.5099 20 20
  739.5176 61 62
  739.5215 31 31
  739.5406 31 31
  739.5445 20 20
  739.5483 20 20
//