MassBank Record: MSBNK-RIKEN_IMS-LQA00073
ACCESSION: MSBNK-RIKEN_IMS-LQA00073
RECORD_TITLE: PC(16:0e/8-HEPE); 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$NAME: PC(16:0e/8-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C44H80NO8P
CH$EXACT_MASS: 781.562152
CH$SMILES: CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-29-33-38-50-40-43(41-52-54(48,49)51-39-37-45(3,4)5)53-44(47)36-32-28-27-31-35-42(46)34-30-26-24-22-17-15-13-11-9-7-2/h9,11,15,17,24,26-27,30-31,34,42-43,46H,6-8,10,12-14,16,18-23,25,28-29,32-33,35-41H2,1-5H3/b11-9-,17-15-,26-24-,31-27-,34-30+
CH$LINK: INCHIKEY
LMZQYOGUGGPRQD-PBBNMVLNSA-N
CH$LINK: PUBCHEM
CID:134747221
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 840.576008
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-014i-0011100900-9697f8b1c5b0f48b002d
PK$NUM_PEAK: 372
PK$PEAK: m/z int. rel.int.
109.0668 20 6
111.0458 31 9
111.0815 20 6
111.0874 20 6
121.0991 20 6
127.0712 31 9
127.0728 41 12
127.0744 20 6
127.0776 20 6
127.0808 20 6
127.0824 31 9
135.1154 31 9
149.1417 20 6
154.6014 21 6
155.0614 20 6
155.0631 61 18
155.0649 92 27
155.0666 154 46
155.0684 133 39
155.0702 123 37
155.0719 113 34
155.0737 175 52
155.0754 165 49
155.0772 73 22
155.0789 145 43
155.0807 41 12
155.0825 41 12
155.0842 31 9
155.086 21 6
155.0877 20 6
161.1249 31 9
161.1267 20 6
161.1285 61 18
161.132 31 9
161.1338 82 24
161.1356 92 27
161.1374 82 24
161.1392 51 15
161.1428 20 6
161.1482 31 9
163.1443 20 6
163.1497 20 6
163.1551 20 6
168.041 20 6
189.1195 20 6
190.1357 20 6
190.1435 20 6
192.0941 20 6
201.153 20 6
201.159 31 9
201.163 31 9
201.165 20 6
201.167 61 18
201.169 51 15
201.171 31 9
201.177 20 6
221.1436 20 6
247.1344 21 6
254.4768 21 6
255.1818 21 6
255.1908 21 6
255.1931 52 15
255.1953 41 12
255.1976 63 19
255.1998 113 34
255.2021 217 64
255.2043 186 55
255.2066 258 77
255.2089 343 102
255.2111 249 74
255.2134 302 90
255.2156 342 102
255.2179 250 74
255.2201 229 68
255.2224 114 34
255.2246 126 37
255.2269 52 15
255.2292 41 12
255.2314 11 3
255.2337 11 3
256.2197 20 6
261.1806 11 3
272.4338 11 3
273.1865 20 6
273.1982 20 6
273.2169 31 9
273.2192 20 6
273.2238 31 9
273.2285 31 9
273.2379 31 9
289.2101 20 6
291.0896 21 6
298.2661 21 6
298.2734 21 6
298.2758 21 6
298.2977 21 6
299.1806 21 6
299.183 52 15
299.1854 94 28
299.1879 135 40
299.1903 158 47
299.1927 230 68
299.1952 281 83
299.1976 282 84
299.2001 368 109
299.2025 365 108
299.205 336 100
299.2074 273 81
299.2098 271 80
299.2123 94 28
299.2147 125 37
299.2172 135 40
299.2196 53 16
299.222 52 15
299.2245 65 19
299.2294 21 6
301.2194 21 6
301.2219 11 3
316.2169 21 6
316.222 21 6
316.232 21 6
317.0907 21 6
317.1711 21 6
317.1761 41 12
317.1837 31 9
317.1862 11 3
317.1887 21 6
317.1912 106 31
317.1937 107 32
317.1963 233 69
317.1988 233 69
317.2013 374 111
317.2038 441 131
317.2063 570 169
317.2088 648 192
317.2113 671 199
317.2138 587 174
317.2163 617 183
317.2189 602 179
317.2214 437 130
317.2239 353 105
317.2264 340 101
317.2289 141 42
317.2314 88 26
317.2339 66 20
317.2365 98 29
317.239 22 7
317.2415 32 10
317.2465 43 13
317.2892 11 3
317.5607 11 3
318.2072 20 6
319.2249 11 3
331.2372 20 6
331.2398 11 3
377.2207 20 6
377.2235 20 6
377.2289 20 6
377.2317 20 6
377.2344 31 9
377.2372 41 12
377.2426 31 9
377.2454 41 12
377.2481 71 21
377.2509 31 9
377.2536 61 18
395.2464 31 9
395.252 41 12
431.9731 20 6
448.2945 20 6
448.2975 31 9
448.3004 51 15
448.3034 31 9
448.3064 51 15
448.3094 82 24
448.3124 163 48
448.3154 82 24
448.3184 122 36
448.3214 122 36
448.3243 112 33
448.3273 133 39
448.3303 112 33
448.3333 51 15
448.3363 41 12
448.3393 61 18
448.3423 20 6
448.3482 31 9
448.3512 20 6
448.3632 20 6
448.3721 21 6
451.7816 21 6
464.8667 21 6
465.1436 21 6
466.1057 21 6
466.2946 42 12
466.2976 42 12
466.3007 52 15
466.3037 41 12
466.3068 104 31
466.3098 137 41
466.3129 178 53
466.3159 149 44
466.319 264 78
466.322 329 98
466.3251 308 91
466.3281 360 107
466.3311 550 163
466.3342 340 101
466.3372 425 126
466.3403 427 127
466.3434 319 95
466.3464 170 50
466.3494 117 35
466.3525 96 29
466.3555 53 16
466.3586 42 12
466.3616 43 13
466.3647 62 18
466.3677 41 12
466.3738 21 6
466.3951 11 3
481.3001 20 6
531.3434 20 6
575.3961 20 6
695.4272 20 6
695.4347 31 9
695.4421 31 9
695.4459 31 9
695.4496 20 6
695.4533 31 9
695.4608 61 18
695.4645 51 15
695.4682 92 27
695.4719 61 18
695.4756 51 15
695.4794 61 18
695.483 61 18
695.4868 31 9
695.4905 20 6
695.4942 31 9
695.4979 31 9
695.5054 20 6
721.4745 20 6
721.4821 20 6
721.4934 20 6
764.1086 20 6
764.1165 20 6
764.1555 51 15
764.1749 31 9
766.3568 20 6
766.4545 20 6
766.4584 20 6
766.4857 37 11
766.4896 127 38
766.4935 159 47
766.4974 309 92
766.5013 544 162
766.5052 861 256
766.5092 1047 311
766.5131 1268 377
766.517 1378 409
766.5209 2037 605
766.5248 2139 635
766.5287 2450 728
766.5326 2836 842
766.5365 2550 757
766.5404 3364 999
766.5443 3354 996
766.5482 3250 965
766.5521 2898 861
766.556 2844 845
766.5599 2538 754
766.5638 2233 663
766.5677 1887 560
766.5717 1457 433
766.5756 1489 442
766.5795 867 257
766.5834 575 171
766.5873 634 188
766.5912 373 111
766.5951 246 73
766.5991 234 69
766.6029 161 48
766.6068 59 18
766.6108 14 4
766.6146 43 13
766.6185 29 9
766.6225 14 4
766.6263 24 7
766.6342 15 4
766.6498 14 4
766.7905 15 4
767.0327 14 4
767.3258 12 4
767.49 20 6
767.5017 20 6
767.5095 20 6
767.5134 20 6
767.5173 20 6
767.5251 20 6
767.5291 51 15
767.533 61 18
767.5369 61 18
767.5408 61 18
767.5447 92 27
767.5486 31 9
767.5526 20 6
767.5604 41 12
767.5643 41 12
767.5682 51 15
767.5721 20 6
767.576 31 9
767.5877 20 6
767.5994 20 6
767.6072 20 6
780.5421 41 12
780.5499 31 9
780.5578 31 9
780.5618 20 6
780.5894 20 6
781.4608 20 6
781.4726 20 6
781.4844 51 15
781.4884 41 12
781.4963 31 9
781.5002 51 15
781.5042 41 12
781.5081 31 9
781.5121 20 6
781.516 41 12
781.5239 20 6
781.5278 61 18
781.5318 51 15
781.5357 20 6
781.5397 20 6
781.5436 41 12
781.5475 20 6
781.5515 20 6
840.4683 21 6
840.4724 21 6
840.5174 20 6
840.5215 41 12
840.5256 41 12
840.5297 41 12
840.5338 82 24
840.5378 52 15
840.5419 82 24
840.546 154 46
840.5501 207 61
840.5543 104 31
840.5583 260 77
840.5624 186 55
840.5665 280 83
840.5706 196 58
840.5747 228 68
840.5788 343 102
840.5829 281 83
840.587 302 90
840.5911 376 112
840.5952 219 65
840.5992 210 62
840.6033 199 59
840.6074 84 25
840.6115 105 31
840.6156 84 25
840.6197 133 39
840.6238 92 27
840.6279 51 15
840.632 51 15
840.636 41 12
840.6442 41 12
840.6524 31 9
//
