MassBank Record: MSBNK-RIKEN_IMS-LQA00128
ACCESSION: MSBNK-RIKEN_IMS-LQA00128
RECORD_TITLE: PC(18:1/11,12-EET); 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$NAME: PC(18:1/11,12-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H82NO9P
CH$EXACT_MASS: 823.572717
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/CCCCC
CH$IUPAC: InChI=1S/C46H82NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-24-28-32-36-45(48)52-40-42(41-54-57(50,51)53-39-38-47(3,4)5)55-46(49)37-33-29-25-22-23-27-31-35-44-43(56-44)34-30-26-13-11-9-7-2/h17-18,22,25-27,30-31,42-44H,6-16,19-21,23-24,28-29,32-41H2,1-5H3/b18-17-,25-22-,30-26-,31-27-
CH$LINK: INCHIKEY
VWGUJBIIXLVUQZ-BKTIPUFRSA-N
CH$LINK: PUBCHEM
CID:134774580
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 882.5865727
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-0a4i-0011000090-010d93687e052fcdf114
PK$NUM_PEAK: 446
PK$PEAK: m/z int. rel.int.
78.95637 20 13
78.96013 20 13
149.0992 20 13
152.994 41 26
152.9957 31 20
152.9974 20 13
163.1161 20 13
167.0956 20 13
167.0974 31 20
167.0993 51 32
167.1011 82 52
167.1029 102 64
167.1047 92 58
167.1066 133 84
167.1084 112 70
167.1102 112 70
167.112 71 45
167.1138 92 58
167.1157 20 13
167.1175 20 13
167.1212 20 13
168.0344 20 13
168.0362 20 13
168.0381 20 13
168.0399 20 13
168.0417 51 32
169.1336 20 13
179.0914 20 13
179.0932 20 13
179.097 20 13
179.0989 41 26
179.1008 41 26
179.1027 41 26
179.1046 51 32
179.1065 31 20
179.1084 71 45
179.1102 61 38
179.1121 31 20
179.114 51 32
179.1159 31 20
179.1216 20 13
203.1862 20 13
207.0966 20 13
207.0986 20 13
207.1047 31 20
207.7469 20 13
208.1029 51 32
208.105 20 13
208.107 20 13
208.109 51 32
208.1111 61 38
208.1131 41 26
208.1172 41 26
208.1192 20 13
208.1212 20 13
222.9929 31 20
222.995 31 20
222.9992 31 20
223.014 20 13
224.0603 41 26
224.0624 20 13
224.0645 41 26
224.0666 51 32
224.0688 31 20
240.9968 20 13
240.999 20 13
241.0012 41 26
241.0034 20 13
241.0056 51 32
241.0078 92 58
241.01 71 45
241.0122 41 26
241.0143 71 45
241.0165 61 38
241.0187 51 32
241.0209 20 13
241.0231 20 13
241.0253 31 20
242.0011 20 13
242.0252 20 13
242.0757 20 13
255.2238 61 38
255.226 41 26
255.2283 71 45
255.2305 31 20
255.2328 31 20
255.235 20 13
255.2373 71 45
255.2395 92 58
255.2418 61 38
255.244 20 13
256.2233 20 13
256.2256 20 13
256.2278 20 13
256.2301 31 20
256.2324 20 13
256.2414 61 38
256.2437 20 13
256.2459 31 20
257.218 31 20
257.2203 71 45
257.2226 51 32
257.2248 61 38
257.2271 20 13
257.2293 51 32
257.2316 20 13
257.2361 71 45
257.2384 31 20
257.2429 31 20
259.0225 20 13
275.2254 31 20
275.2278 20 13
275.2301 21 13
275.2325 20 13
275.2372 41 26
275.2442 51 32
279.238 21 13
279.2427 21 13
279.7286 21 13
281.2197 20 13
281.2268 52 33
281.2292 74 47
281.2315 84 53
281.2339 74 47
281.2363 349 220
281.2386 234 147
281.241 352 221
281.2434 480 302
281.2457 535 337
281.2481 688 433
281.2505 664 418
281.2528 548 345
281.2552 494 311
281.2576 451 284
281.2599 257 162
281.2623 171 108
281.2646 97 61
281.267 107 67
281.2694 75 47
281.2718 54 34
281.2741 42 26
281.2765 21 13
281.2812 11 7
281.6837 11 7
282.2452 11 7
282.2499 20 13
283.2298 31 20
283.2321 31 20
283.2345 20 13
283.2369 20 13
283.244 20 13
283.2488 11 7
284.2351 20 13
291.226 20 13
291.2308 20 13
297.0287 41 26
297.0385 31 20
301.1967 20 13
301.1991 41 26
301.2016 20 13
301.204 20 13
301.2065 31 20
301.2089 71 45
301.2114 41 26
301.2138 51 32
301.2162 31 20
301.2187 92 58
301.2211 51 32
301.2236 71 45
301.226 71 45
301.2285 41 26
301.2334 20 13
315.5367 21 13
316.5978 21 13
318.2242 31 20
318.2418 21 13
318.3098 21 13
319.1789 21 13
319.1965 21 13
319.199 31 20
319.2016 125 79
319.2041 83 52
319.2066 95 60
319.2091 117 74
319.2116 117 74
319.2142 171 108
319.2167 329 207
319.2192 329 207
319.2217 414 260
319.2242 436 274
319.2268 618 389
319.2293 597 376
319.2318 498 313
319.2343 521 328
319.2368 276 174
319.2394 275 173
319.2419 149 94
319.2444 96 60
319.2469 75 47
319.2495 74 47
319.252 43 27
319.2545 43 27
319.2596 11 7
319.2621 32 20
319.2822 11 7
319.2848 11 7
320.2183 20 13
320.241 11 7
321.6338 20 13
327.2172 20 13
327.2223 31 20
327.2249 20 13
327.2274 20 13
327.23 31 20
327.2351 41 26
327.2376 41 26
327.2402 20 13
328.2236 31 20
328.2287 31 20
328.2313 20 13
328.2338 31 20
328.2364 31 20
328.2389 20 13
391.2254 20 13
391.231 31 20
391.2338 31 20
391.2365 51 32
391.2477 20 13
392.2167 31 20
392.2195 31 20
392.2279 20 13
409.2362 20 13
409.2448 20 13
416.2304 20 13
458.5968 31 20
463.2497 20 13
488.2996 20 13
488.3027 20 13
488.3058 41 26
488.3089 20 13
488.312 41 26
488.3214 31 20
488.3245 20 13
488.3339 31 20
488.337 20 13
506.2904 20 13
506.2935 20 13
506.2999 61 38
506.3031 41 26
506.3063 61 38
506.3094 41 26
506.3126 82 52
506.3158 92 58
506.319 122 77
506.3221 122 77
506.3253 173 109
506.3285 122 77
506.3317 122 77
506.3348 112 70
506.338 102 64
506.3412 102 64
506.3444 61 38
506.3507 20 13
506.3539 51 32
506.3571 20 13
526.2917 31 20
526.3144 20 13
544.3079 20 13
544.3145 20 13
544.321 20 13
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553.2554 20 13
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553.272 20 13
553.2753 31 20
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554.2548 20 13
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571.2748 20 13
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808.514 274 172
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808.522 399 251
808.526 636 400
808.53 969 610
808.5341 1105 695
808.5381 1089 685
808.5421 1273 801
808.5461 1434 902
808.5501 1380 868
808.5541 1495 940
808.5581 1588 999
808.5621 1511 951
808.5662 1461 919
808.5702 1434 902
808.5742 1221 768
808.5782 1412 888
808.5822 960 604
808.5862 973 612
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808.5942 454 286
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808.6063 219 138
808.6103 158 99
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882.5313 646 406
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883.5795 71 45
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883.5921 20 13
883.6005 41 26
//
