MassBank Record: MSBNK-RIKEN_IMS-LQA00215
ACCESSION: MSBNK-RIKEN_IMS-LQA00215
RECORD_TITLE: PE(16:1e/15-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$NAME: PE(16:1e/15-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C41H74NO8P
CH$EXACT_MASS: 739.515202
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
//