MassBank Record: MSBNK-RIKEN_IMS-LQA00190
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
//