MassBank Record: MSBNK-RIKEN_IMS-LQA00074
ACCESSION: MSBNK-RIKEN_IMS-LQA00074
RECORD_TITLE: PC(16:1/10-HDoHE); 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$NAME: PC(16:1/10-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H78NO9P
CH$EXACT_MASS: 819.541417
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H78NO9P/c1-6-8-10-12-14-16-18-19-20-22-24-29-33-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-34-30-26-25-28-32-36-43(48)35-31-27-23-21-17-15-13-11-9-7-2/h9,11,15-18,23,26-28,30-32,35,43-44,48H,6-8,10,12-14,19-22,24-25,29,33-34,36-42H2,1-5H3/b11-9-,17-15-,18-16-,27-23-,30-26-,32-28-,35-31+
CH$LINK: INCHIKEY
JCQNRXAIKPIDHS-AQFKVRDFSA-N
CH$LINK: PUBCHEM
CID:134740422
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 878.5552726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-0udi-0030000090-14675b79307431f037c6
PK$NUM_PEAK: 412
PK$PEAK: m/z int. rel.int.
135.1177 5 6
137.098 5 6
153.0796 5 6
153.0831 10 12
153.0848 10 12
153.0866 20 23
153.0883 23 27
153.0901 15 18
153.0918 28 33
153.0935 25 29
153.0953 25 29
153.097 13 15
153.0988 13 15
153.1005 5 6
153.1023 10 12
153.104 13 15
161.1257 5 6
161.1275 8 9
161.131 8 9
161.1346 5 6
161.1364 8 9
161.1418 5 6
168.0345 5 6
168.0363 5 6
168.0382 5 6
168.04 8 9
168.0418 13 15
168.0437 5 6
168.0455 5 6
168.0473 13 15
168.0491 5 6
168.051 10 12
181.0777 10 12
181.0796 5 6
181.0815 8 9
181.0834 10 12
181.0853 23 27
181.0872 15 18
181.0891 8 9
181.091 8 9
181.0967 10 12
181.0986 5 6
189.1612 5 6
190.1269 5 6
190.1328 8 9
190.1386 5 6
190.162 5 6
224.0583 8 9
224.0625 20 23
224.0646 5 6
224.0709 15 18
224.073 15 18
224.0773 8 9
224.0815 8 9
227.1801 5 6
227.1886 5 6
241.01 5 6
243.2165 5 6
252.4296 5 6
252.4386 5 6
252.4408 5 6
252.4655 5 6
252.9433 5 6
253.1902 5 6
253.1924 5 6
253.1947 16 19
253.1969 47 55
253.1991 58 68
253.2014 117 137
253.2036 181 212
253.2059 290 339
253.2081 381 446
253.2104 530 620
253.2126 594 695
253.2149 578 676
253.2171 701 820
253.2193 712 833
253.2216 601 703
253.2238 541 633
253.2261 365 427
253.2283 239 280
253.2306 190 222
253.2328 107 125
253.2351 72 84
253.2373 32 37
253.2395 37 43
253.2418 27 32
253.244 27 32
253.2485 8 9
253.2643 5 6
254.2105 8 9
254.2127 5 6
254.215 5 6
254.2172 10 12
254.2217 8 9
254.224 8 9
254.2262 5 6
254.233 5 6
254.9534 5 6
279.2239 8 9
281.2103 5 6
281.2126 10 12
281.215 15 18
281.2174 13 15
281.2198 25 29
281.2221 23 27
281.2245 38 44
281.2268 48 56
281.2292 28 33
281.2316 33 39
281.2339 33 39
281.2363 13 15
281.2387 25 29
281.2411 10 12
281.2434 5 6
281.2458 8 9
281.2481 5 6
283.2464 5 6
299.2214 8 9
299.2262 5 6
299.2311 5 6
299.2336 10 12
299.2384 13 15
325.1989 5 6
325.2014 8 9
325.204 5 6
325.2091 10 12
325.2116 5 6
325.2142 10 12
325.2167 20 23
325.2193 5 6
325.2218 20 23
325.2244 25 29
325.2269 10 12
325.232 8 9
325.2345 10 12
325.2371 10 12
325.2422 10 12
327.2198 5 6
327.2274 5 6
327.2351 5 6
327.2376 5 6
343.1937 5 6
343.2068 15 18
343.2094 15 18
343.212 48 56
343.2147 33 39
343.2173 33 39
343.2199 38 44
343.2225 43 50
343.2251 56 66
343.2277 66 77
343.2303 82 96
343.2329 20 23
343.2356 59 69
343.2382 38 44
343.2408 18 21
343.2434 5 6
343.246 13 15
343.2486 15 18
343.2538 5 6
343.2617 10 12
343.2669 5 6
365.7498 5 6
389.2158 5 6
447.6373 5 6
460.2692 5 6
460.2722 5 6
460.2964 5 6
460.3025 5 6
460.3086 5 6
475.2644 5 6
478.259 5 6
478.2744 13 15
478.2775 8 9
478.2837 13 15
478.2868 10 12
478.2899 13 15
478.293 8 9
478.2961 8 9
478.2991 13 15
478.3022 10 12
478.3053 13 15
478.3084 10 12
478.3115 13 15
478.3177 5 6
479.2037 8 9
479.213 8 9
479.2222 5 6
479.2284 5 6
494.2728 5 6
499.3771 5 6
515.0363 5 6
542.5941 5 6
550.2757 5 6
550.279 5 6
550.2856 13 15
550.2889 15 18
550.2922 13 15
550.2955 5 6
550.2989 5 6
550.3055 8 9
550.3088 15 18
550.3121 8 9
550.3154 13 15
550.3187 5 6
550.322 5 6
550.3254 5 6
550.3287 5 6
568.2604 5 6
568.2671 10 12
568.2704 5 6
568.2738 10 12
568.2772 13 15
568.2839 15 18
568.2873 31 36
568.2906 18 21
568.294 20 23
568.2974 28 33
568.3007 31 36
568.3041 31 36
568.3074 43 50
568.3108 28 33
568.3142 28 33
568.3176 15 18
568.3209 13 15
568.3243 20 23
568.3276 13 15
568.331 10 12
568.3344 10 12
568.3377 13 15
568.3411 5 6
568.3445 5 6
568.3478 8 9
733.3944 5 6
733.4173 20 23
733.4211 13 15
733.425 15 18
733.4288 5 6
733.4326 15 18
733.4364 25 29
733.4402 20 23
733.444 20 23
733.4479 20 23
733.4517 23 27
733.4555 25 29
733.4594 8 9
733.4632 13 15
733.467 25 29
733.4708 15 18
733.4746 18 21
733.4785 15 18
733.4823 13 15
733.4861 5 6
741.4675 5 6
759.464 5 6
759.4796 5 6
759.499 8 9
800.5695 5 6
801.9673 5 6
801.9833 5 6
801.9874 5 6
801.9913 5 6
801.9993 5 6
802.0153 5 6
802.0593 5 6
802.0673 5 6
804.3786 5 6
804.4386 15 18
804.4426 18 21
804.4467 23 27
804.4506 28 33
804.4547 33 39
804.4586 34 40
804.4626 58 68
804.4666 61 71
804.4706 67 78
804.4747 172 201
804.4786 146 171
804.4827 196 229
804.4866 285 333
804.4907 357 418
804.4946 430 503
804.4987 510 597
804.5026 594 695
804.5067 624 730
804.5107 707 827
804.5146 854 999
804.5187 754 882
804.5226 834 976
804.5267 815 953
804.5306 833 974
804.5347 819 958
804.5387 846 990
804.5427 716 838
804.5467 608 711
804.5507 569 666
804.5547 387 453
804.5587 397 464
804.5627 300 351
804.5667 227 266
804.5707 150 175
804.5747 120 140
804.5787 118 138
804.5827 63 74
804.5867 41 48
804.5907 25 29
804.5947 31 36
804.5987 34 40
804.6067 23 27
804.6107 13 15
804.6187 9 11
804.6267 7 8
804.6307 5 6
805.4755 5 6
805.4835 10 12
805.4875 15 18
805.4955 8 9
805.4995 18 21
805.5035 13 15
805.5075 20 23
805.5115 23 27
805.5155 33 39
805.5195 28 33
805.5235 15 18
805.5275 28 33
805.5315 33 39
805.5355 18 21
805.5395 13 15
805.5435 25 29
805.5475 15 18
805.5515 25 29
805.5555 10 12
805.5596 5 6
805.5635 13 15
805.5676 13 15
805.5756 8 9
805.5796 5 6
818.4981 5 6
818.5021 5 6
818.5062 10 12
818.5102 5 6
818.5223 5 6
818.5344 5 6
818.5385 10 12
818.5425 8 9
818.5466 5 6
818.5546 5 6
818.5627 5 6
818.5667 5 6
819.4429 5 6
819.451 8 9
819.4591 5 6
819.4672 5 6
819.4713 10 12
819.4753 13 15
819.4793 8 9
819.4833 5 6
819.4874 13 15
819.4915 15 18
819.4955 10 12
819.4995 20 23
819.5035 18 21
819.5076 10 12
819.5116 8 9
819.5399 5 6
846.4733 5 6
875.7327 5 6
878.4405 5 6
878.4572 5 6
878.4697 13 15
878.4823 15 18
878.4948 15 18
878.499 15 18
878.5032 5 6
878.5074 18 21
878.5115 13 15
878.5157 13 15
878.5199 36 42
878.5241 31 36
878.5283 25 29
878.5325 48 56
878.5366 51 60
878.5408 51 60
878.545 71 83
878.5492 66 77
878.5534 84 98
878.5576 41 48
878.5618 79 92
878.5659 59 69
878.5701 84 98
878.5743 41 48
878.5785 41 48
878.5826 48 56
878.5869 38 44
878.591 28 33
878.5952 41 48
878.5994 25 29
878.6036 25 29
878.6077 18 21
878.6119 8 9
878.6161 10 12
878.6203 5 6
878.6245 5 6
878.6287 13 15
879.5239 5 6
879.5406 8 9
879.5574 5 6
879.5616 10 12
879.5699 5 6
879.5909 8 9
879.616 5 6
//
