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
//