MassBank Record: MSBNK-RIKEN_IMS-LQA00002
ACCESSION: MSBNK-RIKEN_IMS-LQA00002
RECORD_TITLE: PC(14:0/11,12-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$NAME: PC(14:0/11,12-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C42H76NO9P
CH$EXACT_MASS: 769.525767
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/CCCCC
CH$IUPAC: InChI=1S/C42H76NO9P/c1-6-8-10-12-14-15-16-17-20-24-28-32-41(44)48-36-38(37-50-53(46,47)49-35-34-43(3,4)5)51-42(45)33-29-25-21-18-19-23-27-31-40-39(52-40)30-26-22-13-11-9-7-2/h18,21-23,26-27,38-40H,6-17,19-20,24-25,28-37H2,1-5H3/b21-18-,26-22-,27-23-
CH$LINK: INCHIKEY
DMFROZQKUJHSEQ-BBJNULCMSA-N
CH$LINK: PUBCHEM
CID:134727183
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 828.5396225
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-0udi-0022000900-89df1bdc6db12b092b79
PK$NUM_PEAK: 454
PK$PEAK: m/z int. rel.int.
78.95883 2 6
78.96134 2 6
78.9651 2 6
81.06906 2 6
107.0942 2 6
135.1159 2 6
135.1192 2 6
149.0889 2 6
149.0906 5 15
149.0941 2 6
149.0958 3 9
149.0975 2 6
149.0992 2 6
149.1027 2 6
152.9957 2 6
153.0027 2 6
153.0934 2 6
163.1071 3 9
163.1125 2 6
163.1161 4 12
163.1215 2 6
163.1233 2 6
165.0844 2 6
167.0956 5 15
167.0974 10 29
167.0992 14 41
167.1011 14 41
167.1029 34 100
167.1047 31 91
167.1065 24 71
167.1084 33 97
167.1102 30 88
167.112 18 53
167.1138 16 47
167.1156 9 27
167.1175 7 21
167.1193 3 9
167.1211 3 9
167.1229 2 6
167.1248 3 9
168.0325 2 6
168.038 3 9
168.0399 4 12
168.0417 5 15
168.0435 6 18
168.0454 3 9
168.0472 2 6
168.049 5 15
168.0527 2 6
168.0563 2 6
179.0876 2 6
179.097 7 21
179.0989 8 24
179.1008 11 32
179.1027 10 29
179.1046 13 38
179.1064 17 50
179.1083 13 38
179.1102 13 38
179.1121 9 27
179.114 9 27
179.1159 2 6
179.1178 5 15
179.1215 2 6
179.1234 2 6
180.1048 2 6
180.1143 2 6
180.1162 2 6
180.1181 2 6
180.12 2 6
192.2553 2 6
192.9897 2 6
203.1721 2 6
203.1802 2 6
203.1822 2 6
203.1882 2 6
207.0986 3 9
208.0988 5 15
208.1009 5 15
208.1029 7 21
208.1049 5 15
208.107 10 29
208.109 9 27
208.1111 11 32
208.1131 7 21
208.1151 7 21
208.1172 4 12
208.1192 3 9
208.1212 3 9
208.1273 2 6
224.0518 2 6
224.0582 3 9
224.0603 4 12
224.0624 6 18
224.0645 5 15
224.0666 2 6
224.0687 11 32
224.0708 5 15
224.073 2 6
224.0751 5 15
227.1736 2 6
227.1757 2 6
227.18 5 15
227.1821 3 9
227.1842 8 24
227.1864 16 47
227.1885 28 83
227.1906 45 133
227.1927 58 171
227.1949 76 224
227.197 90 265
227.1991 118 348
227.2012 107 315
227.2034 116 342
227.2055 94 277
227.2076 94 277
227.2098 59 174
227.2119 48 141
227.214 24 71
227.2161 17 50
227.2183 17 50
227.2204 6 18
227.2225 2 6
227.2247 2 6
227.2268 4 12
238.3428 2 6
253.2058 2 6
253.2081 4 12
253.2125 3 9
253.2148 2 6
253.2193 2 6
253.2215 4 12
253.2238 4 12
253.226 2 6
253.2372 2 6
257.1863 2 6
257.2158 3 9
257.218 4 12
257.2203 8 24
257.2226 6 18
257.2248 5 15
257.2271 6 18
257.2293 15 44
257.2316 13 38
257.2339 12 35
257.2361 6 18
257.2497 2 6
267.2343 2 6
273.2184 2 6
275.2043 2 6
275.2208 3 9
275.2325 2 6
275.2348 2 6
275.2371 3 9
275.2395 4 12
275.2418 3 9
275.2442 2 6
275.2512 2 6
279.2239 2 6
279.2262 2 6
279.2286 2 6
279.2357 2 6
281.2386 2 6
281.241 3 9
281.2434 3 9
281.2457 5 15
281.2481 3 9
281.2505 5 15
281.2528 5 15
281.2552 6 18
281.2599 2 6
283.2583 3 9
283.2654 3 9
284.2661 2 6
291.2285 2 6
291.2332 2 6
293.1942 2 6
293.2014 2 6
293.2038 2 6
293.2111 2 6
293.2135 3 9
293.2159 2 6
293.2183 3 9
301.1918 2 6
301.1942 3 9
301.1991 5 15
301.2016 3 9
301.204 5 15
301.2065 8 24
301.2089 17 50
301.2114 14 41
301.2138 14 41
301.2162 15 44
301.2187 14 41
301.2212 7 21
301.2236 7 21
301.226 13 38
301.2285 4 12
301.231 3 9
301.2334 8 24
301.2408 2 6
305.2556 2 6
318.2368 2 6
318.2393 2 6
319.199 3 9
319.2016 11 32
319.2041 5 15
319.2066 20 59
319.2091 23 68
319.2116 46 136
319.2142 53 156
319.2167 75 221
319.2192 88 259
319.2217 103 304
319.2243 86 253
319.2268 94 277
319.2293 113 333
319.2318 98 289
319.2343 85 250
319.2368 58 171
319.2394 48 141
319.2419 40 118
319.2444 35 103
319.2469 22 65
319.2495 15 44
319.252 9 27
319.2545 5 15
319.257 3 9
319.2596 6 18
319.2671 2 6
319.2722 3 9
320.2284 3 9
320.2461 2 6
363.1908 2 6
363.1989 2 6
367.3517 2 6
378.2322 2 6
378.2459 3 9
419.247 3 9
434.231 2 6
434.2458 3 9
434.2487 2 6
434.2516 4 12
434.2546 2 6
434.2575 2 6
434.2604 3 9
434.2634 3 9
434.2663 6 18
434.2693 6 18
434.2722 3 9
434.2751 5 15
434.2781 3 9
434.281 6 18
434.284 3 9
434.2869 4 12
452.2435 3 9
452.2465 4 12
452.2495 2 6
452.2525 3 9
452.2555 9 27
452.2585 9 27
452.2615 11 32
452.2645 12 35
452.2675 23 68
452.2705 21 62
452.2735 19 56
452.2765 25 74
452.2795 30 88
452.2825 32 94
452.2855 28 83
452.2885 29 85
452.2915 24 71
452.2945 14 41
452.2975 13 38
452.3005 9 27
452.3035 2 6
452.3065 5 15
452.3095 3 9
452.3125 3 9
452.3155 2 6
478.3209 2 6
526.2692 4 12
526.2756 2 6
526.2789 2 6
526.2821 2 6
526.2853 2 6
526.2886 2 6
526.2919 2 6
526.295 4 12
526.2983 2 6
526.3016 3 9
526.3048 3 9
526.3113 4 12
526.3242 2 6
544.2882 3 9
544.2948 4 12
544.2981 2 6
544.3014 2 6
544.308 3 9
544.3113 4 12
544.3146 6 18
544.3343 2 6
741.4794 2 6
741.5025 3 9
741.5102 2 6
741.514 3 9
741.537 2 6
741.5717 2 6
752.1293 2 6
752.1331 2 6
752.1409 5 15
752.1447 2 6
752.1564 3 9
754.4141 2 6
754.4179 2 6
754.4257 4 12
754.4296 3 9
754.4334 7 21
754.4373 6 18
754.4412 10 29
754.4451 21 62
754.4489 28 83
754.4528 35 103
754.4567 57 168
754.4606 49 144
754.4644 95 280
754.4683 88 259
754.4722 114 336
754.4761 135 398
754.4799 158 466
754.4838 169 498
754.4877 175 516
754.4916 230 678
754.4954 274 807
754.4993 254 749
754.5032 261 769
754.5071 339 999
754.5109 288 849
754.5148 280 825
754.5187 256 754
754.5226 272 802
754.5264 234 690
754.5303 210 619
754.5342 192 566
754.5381 141 416
754.5419 108 318
754.5458 81 239
754.5497 70 206
754.5536 40 118
754.5574 34 100
754.5613 22 65
754.5652 16 47
754.5691 17 50
754.5729 9 27
754.5768 7 21
754.5807 4 12
754.5846 5 15
754.5884 4 12
754.5923 3 9
754.5962 2 6
754.6001 2 6
755.4724 4 12
755.4802 4 12
755.4841 2 6
755.4879 2 6
755.4918 9 27
755.4957 5 15
755.4996 6 18
755.5034 8 24
755.5073 5 15
755.5112 7 21
755.5151 8 24
755.519 8 24
755.5228 7 21
755.5267 2 6
755.5306 7 21
755.5345 8 24
755.5383 3 9
755.5422 4 12
755.55 2 6
755.5577 2 6
755.5616 2 6
755.5694 2 6
769.4357 2 6
769.4553 2 6
769.4592 2 6
769.4631 3 9
769.4709 2 6
769.4749 8 24
769.4788 4 12
769.4866 4 12
769.4905 3 9
769.4984 2 6
769.5023 3 9
781.5297 2 6
781.5494 2 6
781.5534 2 6
810.5616 2 6
828.4184 2 6
828.4306 7 21
828.4427 3 9
828.4509 2 6
828.455 4 12
828.4631 5 15
828.4671 3 9
828.4712 7 21
828.4752 7 21
828.4793 6 18
828.4874 7 21
828.4915 6 18
828.4955 5 15
828.4996 15 44
828.5037 18 53
828.5078 14 41
828.5118 11 32
828.5159 18 53
828.52 15 44
828.524 15 44
828.5281 11 32
828.5321 16 47
828.5362 16 47
828.5402 15 44
828.5443 28 83
828.5483 18 53
828.5524 29 85
828.5565 21 62
828.5605 21 62
828.5646 19 56
828.5687 19 56
828.5728 9 27
828.5768 16 47
828.5809 7 21
828.5849 8 24
828.589 4 12
828.593 4 12
828.5971 3 9
828.6011 5 15
828.6093 2 6
828.6133 4 12
828.6174 3 9
828.6255 2 6
828.6296 2 6
828.6458 3 9
829.438 3 9
829.4421 2 6
829.4705 2 6
829.4787 3 9
829.4908 4 12
829.4949 2 6
829.5031 4 12
829.5112 3 9
829.5153 3 9
829.5275 2 6
829.5396 2 6
//
