MassBank Record: MSBNK-RIKEN_IMS-LQA00083
ACCESSION: MSBNK-RIKEN_IMS-LQA00083
RECORD_TITLE: PC(16:1/16,17-EpDPE); 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$NAME: PC(16:1/16,17-EpDPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H78NO9P
CH$EXACT_MASS: 819.541417
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC
CH$IUPAC: InChI=1S/C46H78NO9P/c1-6-8-10-11-12-13-14-15-19-22-25-28-32-36-45(48)52-40-42(41-54-57(50,51)53-39-38-47(3,4)5)55-46(49)37-33-29-26-23-20-17-16-18-21-24-27-31-35-44-43(56-44)34-30-9-7-2/h9,13-14,17-18,20-21,26-27,29-31,42-44H,6-8,10-12,15-16,19,22-25,28,32-41H2,1-5H3/b14-13-,20-17-,21-18-,29-26-,30-9-,31-27-
CH$LINK: INCHIKEY
URYKCNZOZDJLBE-AQOMUDDUSA-N
CH$LINK: PUBCHEM
CID:134771445
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-0040000090-26df15e606157c80f8c1
PK$NUM_PEAK: 183
PK$PEAK: m/z int. rel.int.
121.0677 20 26
156.9043 20 26
168.0388 20 26
168.0461 20 26
168.048 20 26
189.1561 20 26
224.061 20 26
224.0632 20 26
224.0716 20 26
233.1421 20 26
233.1486 31 40
233.1529 20 26
233.1572 20 26
233.1594 20 26
245.1508 21 27
247.1763 21 27
248.1422 21 27
252.2487 21 27
252.4392 21 27
252.9596 21 27
253.1886 20 26
253.1931 21 27
253.1953 11 14
253.1975 43 56
253.1998 95 123
253.202 129 167
253.2043 172 222
253.2065 364 470
253.2088 483 624
253.211 453 585
253.2133 612 791
253.2155 657 849
253.2177 754 974
253.22 592 765
253.2222 591 764
253.2245 462 597
253.2267 300 388
253.229 279 361
253.2312 107 138
253.2335 96 124
253.2357 32 41
253.2379 54 70
253.2402 33 43
253.2447 42 54
253.4648 11 14
254.7018 11 14
274.1457 20 26
274.1504 20 26
274.1574 31 40
274.1691 20 26
281.2156 31 40
281.2275 20 26
281.2322 31 40
281.2346 31 40
281.2393 31 40
299.2366 20 26
299.239 20 26
317.2113 20 26
325.2097 31 40
325.2122 31 40
343.1969 20 26
343.2021 20 26
343.2074 20 26
343.21 20 26
343.2126 31 40
343.2152 41 53
343.2178 71 92
343.2205 41 53
343.2231 153 198
343.2257 61 79
343.2283 82 106
343.2309 102 132
343.2335 71 92
343.2361 71 92
343.2387 51 66
343.2414 51 66
343.244 82 106
343.2492 20 26
458.5367 20 26
460.2636 20 26
478.2656 20 26
478.2779 41 53
478.281 20 26
478.2841 51 66
478.2872 61 79
478.2933 51 66
478.2964 41 53
478.2995 31 40
478.3026 31 40
478.3119 20 26
478.3181 20 26
504.3115 20 26
550.2892 20 26
550.3058 31 40
568.2707 31 40
568.2842 20 26
568.2875 20 26
568.2909 41 53
568.2943 20 26
568.301 41 53
568.3043 20 26
568.3145 31 40
568.3212 20 26
568.3245 20 26
791.4889 20 26
802.0431 21 27
804.4144 21 27
804.4304 21 27
804.4344 63 81
804.4464 62 80
804.4504 52 67
804.4584 21 27
804.4625 130 168
804.4664 139 180
804.4705 65 84
804.4744 75 97
804.4785 143 185
804.4824 175 226
804.4865 281 363
804.4905 384 496
804.4944 375 485
804.4985 387 500
804.5024 554 716
804.5065 547 707
804.5104 543 702
804.5145 557 720
804.5185 701 906
804.5225 759 981
804.5265 758 980
804.5305 626 809
804.5345 773 999
804.5385 647 836
804.5425 638 825
804.5465 559 722
804.5505 414 535
804.5545 334 432
804.5585 301 389
804.5625 213 275
804.5665 221 286
804.5705 168 217
804.5745 112 145
804.5785 122 158
804.5825 65 84
804.5865 99 128
804.5905 58 75
804.5945 21 27
804.5985 21 27
805.4953 20 26
805.5073 20 26
805.5193 20 26
805.5233 20 26
805.5273 20 26
805.5353 11 14
805.5393 31 40
805.5473 41 53
805.5554 31 40
819.4872 20 26
878.4903 31 40
878.4987 20 26
878.507 20 26
878.5154 20 26
878.5196 31 40
878.5237 31 40
878.528 82 106
878.5321 51 66
878.5363 20 26
878.5405 71 92
878.5447 61 79
878.5489 31 40
878.553 102 132
878.5572 41 53
878.5614 31 40
878.5656 61 79
878.5698 71 92
878.574 51 66
878.5781 51 66
878.5823 20 26
878.5865 71 92
878.5907 31 40
878.5948 41 53
878.5991 31 40
878.6032 20 26
878.6116 31 40
//