MassBank Record: MSBNK-RIKEN_IMS-LQA00023
ACCESSION: MSBNK-RIKEN_IMS-LQA00023
RECORD_TITLE: PC(14:0/8-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$NAME: PC(14:0/8-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C42H76NO9P
CH$EXACT_MASS: 769.525767
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC(O)\C=C/C=C\C\C=C/CCCCC
CH$IUPAC: InChI=1S/C42H76NO9P/c1-6-8-10-12-14-16-18-20-22-24-29-33-41(45)49-37-40(38-51-53(47,48)50-36-35-43(3,4)5)52-42(46)34-30-26-25-28-32-39(44)31-27-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,25,27-28,31,39-40,44H,6-14,16,18-20,22,24,26,29-30,32-38H2,1-5H3/b17-15-,23-21-,28-25-,31-27-
CH$LINK: INCHIKEY
JFSQXCDXEPMNML-GJIIMDQGSA-N
CH$LINK: PUBCHEM
CID:134740770
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-0021000910-e0050396dace1c58728d
PK$NUM_PEAK: 553
PK$PEAK: m/z int. rel.int.
78.95741 2 8
78.96744 2 8
111.0757 2 8
127.0699 2 8
127.0747 3 12
127.0779 3 12
127.0795 3 12
127.081 2 8
129.0482 2 8
129.0514 3 12
129.053 4 16
129.0546 3 12
129.0562 3 12
129.0578 2 8
129.061 2 8
152.9903 2 8
155.0566 2 8
155.0584 2 8
155.0601 3 12
155.0619 2 8
155.0636 4 16
155.0654 13 53
155.0672 8 32
155.0689 12 49
155.0707 13 53
155.0724 8 32
155.0742 17 69
155.0759 12 49
155.0777 10 41
155.0795 4 16
155.083 2 8
163.1394 3 12
163.143 2 8
163.1466 6 24
163.1484 4 16
163.1502 5 20
163.152 6 24
163.1557 2 8
163.1575 2 8
163.1611 2 8
168.0343 2 8
168.0361 2 8
168.0416 5 20
168.0434 7 28
168.0453 3 12
168.0471 8 32
168.0489 2 8
168.0507 2 8
196.0279 2 8
203.1721 3 12
203.1801 2 8
203.1821 2 8
203.1841 3 12
203.1861 3 12
215.1533 2 8
224.0603 4 16
224.0624 3 12
224.0645 2 8
224.0687 3 12
224.0708 7 28
224.0729 5 20
224.075 2 8
224.0814 2 8
227.1736 2 8
227.1842 2 8
227.1863 12 49
227.1885 20 81
227.1906 30 122
227.1927 35 142
227.1948 35 142
227.197 49 199
227.1991 42 171
227.2012 58 236
227.2034 60 244
227.2055 55 223
227.2076 46 187
227.2097 20 81
227.2119 11 45
227.214 18 73
227.2161 6 24
227.2182 6 24
227.2204 2 8
227.2225 3 12
227.2246 3 12
227.2267 4 16
227.231 3 12
228.204 2 8
231.2107 2 8
241.0056 2 8
241.0099 3 12
241.0121 2 8
241.2093 2 8
252.4296 2 8
253.1968 3 12
253.1991 2 8
253.2013 2 8
253.2036 7 28
253.2058 8 32
253.2081 20 81
253.2103 25 102
253.2126 37 150
253.2148 28 114
253.217 37 150
253.2193 36 146
253.2215 33 134
253.2238 20 81
253.226 18 73
253.2283 8 32
253.2305 5 20
253.2328 3 12
253.235 9 37
253.2372 5 20
253.2395 2 8
253.244 3 12
253.2462 2 8
254.2194 4 16
254.2307 2 8
255.2305 2 8
255.2395 2 8
257.2022 2 8
257.2067 2 8
257.209 3 12
257.2135 2 8
257.2158 6 24
257.218 9 37
257.2203 13 53
257.2226 15 61
257.2248 18 73
257.2271 17 69
257.2294 16 65
257.2316 14 57
257.2339 7 28
257.2361 9 37
257.2384 11 45
257.243 2 8
258.2306 2 8
265.1855 2 8
265.19 2 8
267.1882 5 20
267.1928 3 12
267.1951 3 12
267.1974 5 20
267.1997 2 8
267.209 2 8
269.2402 2 8
269.2448 2 8
269.2564 3 12
270.2459 2 8
270.2575 2 8
273.2301 2 8
275.1857 2 8
275.188 2 8
275.1904 2 8
275.1927 2 8
275.195 8 32
275.1974 8 32
275.1997 7 28
275.2021 3 12
275.2044 11 45
275.2067 6 24
275.2091 4 16
275.2114 7 28
275.2161 3 12
275.2184 2 8
275.2208 3 12
275.2372 2 8
275.2629 3 12
279.2239 2 8
279.2263 3 12
279.2286 4 16
279.2333 6 24
279.2357 2 8
279.2381 6 24
279.2404 4 16
280.2339 2 8
281.2339 3 12
281.2363 2 8
281.2387 2 8
281.2434 2 8
281.2505 5 20
281.2529 2 8
281.2552 2 8
282.2547 2 8
283.2465 2 8
283.2512 3 12
283.2536 2 8
283.2631 3 12
283.2702 2 8
283.2726 2 8
283.2773 2 8
291.2309 2 8
291.2333 2 8
292.2069 2 8
293.1894 3 12
293.1918 2 8
293.1942 2 8
293.1967 2 8
293.1991 4 16
293.2015 8 32
293.2039 4 16
293.2063 7 28
293.2087 17 69
293.2112 10 41
293.2136 12 49
293.216 12 49
293.2184 8 32
293.2208 7 28
293.2232 6 24
293.2281 6 24
293.2305 2 8
299.2531 2 8
299.2556 4 16
299.258 2 8
299.2604 2 8
299.2629 3 12
299.2678 4 16
301.1845 2 8
301.1967 5 20
301.1992 5 20
301.2016 6 24
301.2041 10 41
301.2065 19 77
301.209 22 89
301.2114 23 93
301.2139 33 134
301.2163 28 114
301.2188 22 89
301.2212 29 118
301.2237 30 122
301.2261 24 97
301.2286 10 41
301.231 12 49
301.2335 11 45
301.2359 10 41
301.2384 4 16
301.2408 2 8
301.2433 4 16
301.2482 2 8
301.2506 2 8
302.2335 2 8
304.2433 2 8
309.1085 2 8
319.1966 2 8
319.2017 4 16
319.2042 5 20
319.2067 4 16
319.2092 12 49
319.2118 19 77
319.2143 25 102
319.2168 31 126
319.2193 41 166
319.2218 39 158
319.2244 44 179
319.2269 42 171
319.2294 50 203
319.2319 42 171
319.2344 38 154
319.237 47 191
319.2395 33 134
319.242 17 69
319.2445 14 57
319.247 13 53
319.2496 6 24
319.2521 9 37
319.2546 3 12
319.2571 2 8
320.2285 2 8
320.2336 2 8
329.1779 2 8
333.2376 2 8
333.2454 2 8
347.2574 4 16
347.2732 2 8
348.2573 2 8
363.2152 2 8
391.2089 2 8
434.2578 2 8
434.2607 4 16
434.2637 2 8
434.2666 4 16
434.2755 2 8
434.2784 3 12
434.2813 3 12
434.2931 2 8
435.2522 2 8
435.2551 4 16
435.2581 2 8
435.261 3 12
436.2566 2 8
437.2001 2 8
452.2438 2 8
452.2498 3 12
452.2528 3 12
452.2558 4 16
452.2588 3 12
452.2618 7 28
452.2648 8 32
452.2678 8 32
452.2708 6 24
452.2738 7 28
452.2768 11 45
452.2798 7 28
452.2828 11 45
452.2858 15 61
452.2888 12 49
452.2918 11 45
452.2948 8 32
452.2979 6 24
452.3008 6 24
452.3038 4 16
452.3069 3 12
452.3128 2 8
452.3158 3 12
455.2253 2 8
459.2471 2 8
460.2848 2 8
460.2909 2 8
464.3136 2 8
478.278 6 24
478.2811 3 12
478.2842 3 12
478.2873 2 8
478.2904 5 20
478.2935 3 12
478.3027 2 8
478.3089 2 8
478.312 4 16
478.3151 2 8
478.3243 2 8
480.2951 2 8
518.2632 2 8
518.2986 3 12
526.2858 2 8
526.2923 5 20
526.2955 3 12
526.2988 3 12
526.302 3 12
544.2854 2 8
544.2953 3 12
544.3052 3 12
544.3085 2 8
544.3217 2 8
561.34 3 12
561.3535 2 8
561.3668 2 8
683.3928 2 8
683.4075 2 8
683.4113 4 16
683.4186 3 12
683.4223 3 12
683.426 4 16
683.4297 4 16
683.4333 3 12
683.4407 8 32
683.4445 2 8
683.4481 4 16
683.4555 4 16
683.4666 2 8
692.4447 2 8
709.4301 2 8
709.4451 2 8
709.4489 2 8
741.4764 2 8
741.4803 3 12
741.4841 2 8
741.4957 3 12
741.4995 4 16
741.5034 2 8
741.5072 3 12
741.5149 4 16
741.5187 2 8
741.5226 4 16
741.5264 6 24
741.5303 3 12
741.5341 2 8
741.538 2 8
741.5418 4 16
741.6071 2 8
746.3909 2 8
746.4603 2 8
750.4826 2 8
752.1263 2 8
752.1302 2 8
752.1379 2 8
752.1456 3 12
752.1495 3 12
754.4033 2 8
754.415 2 8
754.4227 2 8
754.4304 2 8
754.4343 3 12
754.4382 6 24
754.4421 6 24
754.4459 13 53
754.4498 19 77
754.4537 17 69
754.4576 32 130
754.4615 54 219
754.4653 64 260
754.4692 95 386
754.4731 113 459
754.477 89 361
754.4808 122 495
754.4847 128 520
754.4886 182 739
754.4924 202 820
754.4963 196 796
754.5002 196 796
754.5041 201 816
754.5079 229 930
754.5118 225 914
754.5157 246 999
754.5196 238 967
754.5235 178 723
754.5273 189 768
754.5313 163 662
754.5351 149 605
754.5389 107 435
754.5428 94 382
754.5467 81 329
754.5506 69 280
754.5544 45 183
754.5583 33 134
754.5622 27 110
754.5661 10 41
754.57 9 37
754.5739 11 45
754.5778 7 28
754.5816 4 16
754.5855 7 28
754.5894 4 16
754.5932 4 16
755.4501 3 12
755.4772 2 8
755.4811 2 8
755.485 2 8
755.4888 2 8
755.4927 3 12
755.5005 4 16
755.5043 4 16
755.5082 7 28
755.5121 3 12
755.516 6 24
755.5237 9 37
755.5276 2 8
755.5315 4 16
755.5354 3 12
755.5432 5 20
755.547 2 8
755.5547 2 8
755.5587 2 8
755.5664 3 12
755.5742 2 8
767.0237 2 8
768.4898 3 12
768.4937 2 8
768.5015 3 12
768.5054 4 16
768.5172 2 8
768.5289 2 8
768.5328 3 12
768.5367 3 12
768.5485 2 8
768.5563 3 12
769.4445 2 8
769.4719 2 8
769.4797 5 20
769.4836 4 16
769.4875 4 16
769.4915 4 16
769.4954 3 12
769.511 2 8
769.5424 2 8
781.4952 3 12
781.4991 3 12
781.5031 5 20
781.507 2 8
781.5189 4 16
781.5228 5 20
781.5267 2 8
781.5306 4 16
781.5346 7 28
781.5386 5 20
781.5425 2 8
781.5464 5 20
781.5504 3 12
781.5543 4 16
781.5583 7 28
781.5662 2 8
781.574 2 8
782.5052 2 8
784.4642 2 8
810.4702 2 8
810.4984 2 8
810.5144 2 8
825.9075 2 8
828.4073 2 8
828.4113 3 12
828.4194 4 16
828.4316 3 12
828.4398 2 8
828.4438 2 8
828.4479 4 16
828.452 6 24
828.456 5 20
828.4601 8 32
828.4641 9 37
828.4682 7 28
828.4722 7 28
828.4763 7 28
828.4803 13 53
828.4844 17 69
828.4885 10 41
828.4926 11 45
828.4966 18 73
828.5007 19 77
828.5048 13 53
828.5088 23 93
828.5129 17 69
828.5169 25 102
828.521 17 69
828.525 15 61
828.5291 17 69
828.5331 14 57
828.5372 19 77
828.5413 28 114
828.5453 29 118
828.5494 25 102
828.5535 24 97
828.5576 15 61
828.5616 18 73
828.5657 17 69
828.5697 27 110
828.5738 16 65
828.5778 12 49
828.5819 8 32
828.5859 8 32
828.59 9 37
828.5941 7 28
828.5981 3 12
828.6022 4 16
828.6063 6 24
828.6104 4 16
828.6185 3 12
828.6266 2 8
828.6306 3 12
829.4351 2 8
829.4432 2 8
829.4513 2 8
829.4635 2 8
829.4919 2 8
829.5001 2 8
829.5569 2 8
//
