MassBank Record: MSBNK-RIKEN_IMS-LQA00032
ACCESSION: MSBNK-RIKEN_IMS-LQA00032
RECORD_TITLE: PC(16:0/11,12-EpETE); 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$NAME: PC(16:0/11,12-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C44H78NO9P
CH$EXACT_MASS: 795.541417
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H78NO9P/c1-6-8-10-12-14-15-16-17-18-19-22-26-30-34-43(46)50-38-40(39-52-55(48,49)51-37-36-45(3,4)5)53-44(47)35-31-27-23-20-21-25-29-33-42-41(54-42)32-28-24-13-11-9-7-2/h9,11,20,23-25,28-29,40-42H,6-8,10,12-19,21-22,26-27,30-39H2,1-5H3/b11-9-,23-20-,28-24-,29-25-
CH$LINK: INCHIKEY
XMWSXEUABKKJIP-MGIVXTLCSA-N
CH$LINK: PUBCHEM
CID:134779041
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 854.5552726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-001i-0021000900-9fadda0359b075cd7a63
PK$NUM_PEAK: 307
PK$PEAK: m/z int. rel.int.
78.95781 20 12
78.96408 20 12
107.0842 20 12
109.0998 20 12
121.0998 31 19
135.1146 20 12
135.1228 20 12
149.0909 20 12
149.0961 31 19
149.0995 41 25
149.1064 20 12
150.1039 20 12
150.1057 20 12
163.1111 20 12
163.1129 31 19
163.1201 20 12
163.1237 20 12
167.0959 41 25
167.0978 71 43
167.0996 133 81
167.1014 82 50
167.1032 122 74
167.1051 173 105
167.1069 163 99
167.1087 163 99
167.1105 133 81
167.1124 51 31
167.1142 92 56
167.116 31 19
168.0347 20 12
168.0366 41 25
168.0384 20 12
168.0402 20 12
168.0421 20 12
168.0457 41 25
168.0494 20 12
179.0974 20 12
179.0992 20 12
179.1011 51 31
179.103 41 25
179.1049 41 25
179.1068 82 50
179.1087 82 50
179.1106 82 50
179.1125 41 25
179.1143 20 12
189.0858 20 12
195.097 31 19
195.101 31 19
195.103 20 12
195.1049 31 19
195.1069 41 25
195.1089 20 12
195.1109 20 12
201.1703 20 12
207.099 31 19
207.1031 41 25
207.1051 31 19
208.0972 31 19
208.1053 20 12
208.1074 31 19
208.1094 41 25
208.1115 31 19
208.1135 20 12
224.0586 51 31
224.0607 20 12
224.0628 31 19
224.0649 20 12
224.067 31 19
224.0692 20 12
224.0713 61 37
224.0734 31 19
224.0776 20 12
241.0192 20 12
253.2107 21 13
253.2175 20 12
255.2017 52 32
255.2039 104 63
255.2062 73 44
255.2084 53 32
255.2107 117 71
255.2129 212 129
255.2152 148 90
255.2174 149 91
255.2197 191 116
255.222 277 169
255.2242 365 222
255.2265 397 242
255.2287 523 319
255.231 515 314
255.2332 743 453
255.2355 450 274
255.2377 581 354
255.24 440 268
255.2422 312 190
255.2445 130 79
255.2467 140 85
255.249 150 91
255.2513 54 33
255.2535 33 20
255.2558 43 26
255.258 11 7
255.2648 11 7
255.3302 11 7
255.6256 11 7
256.9153 11 7
258.324 11 7
261.187 20 12
273.2025 20 12
273.2118 31 19
273.2142 20 12
273.2165 31 19
273.2212 31 19
273.2235 31 19
281.1871 20 12
281.2367 20 12
299.1877 51 31
299.1901 31 19
299.1925 71 43
299.195 20 12
299.1974 20 12
299.1999 61 37
299.2023 82 50
299.2047 71 43
299.2072 61 37
299.2121 20 12
299.2145 41 25
299.2169 20 12
305.2462 21 13
305.2487 21 13
316.3072 21 13
317.1107 21 13
317.1835 62 38
317.186 21 13
317.1886 41 25
317.1911 43 26
317.1936 62 38
317.1961 191 116
317.1986 191 116
317.2011 202 123
317.2036 360 219
317.2061 392 239
317.2087 393 240
317.2112 457 279
317.2137 520 317
317.2162 477 291
317.2187 350 213
317.2213 297 181
317.2238 254 155
317.2263 190 116
317.2288 74 45
317.2313 53 32
317.2338 53 32
317.2363 74 45
317.2388 42 26
317.2413 11 7
317.2438 11 7
318.2147 11 7
320.1935 11 7
389.2192 11 7
391.2204 20 12
462.2791 20 12
462.2882 31 19
462.2912 31 19
462.2943 61 37
462.3004 20 12
462.3034 31 19
462.3094 20 12
468.2626 20 12
472.9089 20 12
480.2769 20 12
480.2831 41 25
480.2862 31 19
480.2892 102 62
480.2923 143 87
480.2954 51 31
480.2985 112 68
480.3016 112 68
480.3047 153 93
480.3078 204 124
480.3109 122 74
480.314 153 93
480.3171 122 74
480.3202 133 81
480.3232 92 56
480.3264 71 43
480.3294 82 50
480.3325 82 50
480.3356 61 37
480.3387 31 19
480.3418 20 12
480.3449 20 12
481.2916 20 12
482.2889 20 12
524.2747 20 12
524.2778 20 12
524.2843 31 19
524.294 20 12
542.2927 20 12
769.5305 20 12
778.0673 31 19
778.0712 20 12
780.4423 20 12
780.4462 20 12
780.4502 23 14
780.4581 43 26
780.462 11 7
780.4659 79 48
780.4699 161 98
780.4738 129 79
780.4778 220 134
780.4818 208 127
780.4857 550 335
780.4896 348 212
780.4935 716 436
780.4975 771 470
780.5014 1155 704
780.5054 1112 678
780.5093 1316 802
780.5132 1439 877
780.5172 1496 912
780.5211 1399 853
780.5251 1559 950
780.529 1575 960
780.533 1639 999
780.5369 1611 982
780.5408 1321 805
780.5448 1324 807
780.5487 1023 624
780.5527 844 514
780.5566 633 386
780.5605 786 479
780.5645 368 224
780.5684 376 229
780.5724 290 177
780.5763 225 137
780.5803 125 76
780.5842 63 38
780.5881 51 31
780.5921 26 16
780.6039 45 27
780.6078 22 13
781.3768 20 12
781.4911 20 12
781.4951 20 12
781.499 13 8
781.507 20 12
781.5109 20 12
781.5188 20 12
781.5227 20 12
781.5306 41 25
781.5345 20 12
781.5424 20 12
781.5543 61 37
787.506 20 12
795.457 20 12
795.4689 20 12
795.4769 20 12
795.4808 41 25
795.4849 31 19
795.4888 20 12
795.4968 41 25
795.5007 31 19
795.5048 31 19
807.5485 20 12
854.3378 20 12
854.4822 20 12
854.4863 31 19
854.4987 61 37
854.507 51 31
854.5111 51 31
854.5193 20 12
854.5234 20 12
854.5276 51 31
854.5317 61 37
854.5358 122 74
854.54 82 50
854.5441 92 56
854.5482 133 81
854.5523 92 56
854.5565 92 56
854.5605 112 68
854.5647 122 74
854.5688 133 81
854.5729 92 56
854.5771 173 105
854.5812 92 56
854.5853 92 56
854.5895 71 43
854.5936 71 43
854.6018 41 25
854.61 51 31
854.6142 71 43
854.6266 41 25
855.4847 71 43
855.493 31 19
855.4971 31 19
855.5054 20 12
855.5095 61 37
855.5136 20 12
855.5178 20 12
855.5219 20 12
855.526 41 25
855.5302 20 12
855.5384 20 12
855.5425 31 19
855.5508 31 19
//