ACCESSION: MSBNK-RIKEN_IMS-LQA00133
RECORD_TITLE: PC(18:1/14,15-EET); 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$NAME: PC(18:1/14,15-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₂NO₉P
CH$EXACT_MASS: 823.572717
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1CCCCC
CH$IUPAC: InChI=1S/C46H82NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-22-25-28-32-36-45(48)52-40-42(41-54-57(50,51)53-39-38-47(3,4)5)55-46(49)37-33-29-26-23-20-19-21-24-27-31-35-44-43(56-44)34-30-9-7-2/h15-16,19,21,23,26-27,31,42-44H,6-14,17-18,20,22,24-25,28-30,32-41H2,1-5H3/b16-15-,21-19-,26-23-,31-27-
CH$LINK: INCHIKEY LGJUIPMTKNXXQN-FKHGMIAQSA-N
CH$LINK: PUBCHEM CID:134746470

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$FOCUSED_ION: PRECURSOR_M/Z 882.5865727
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0a4i-0021000090-ee6c0965ed314212413d
PK$NUM_PEAK: 261
PK$PEAK: m/z int. rel.int.
  78.96143 20 22
  152.9905 20 22
  168.0399 20 22
  168.0454 20 22
  175.1443 20 22
  175.1462 20 22
  175.148 20 22
  175.1499 20 22
  184.4059 20 22
  203.1862 20 22
  207.1311 31 34
  207.1393 20 22
  219.1224 20 22
  219.1287 31 34
  219.1308 20 22
  219.1329 20 22
  219.1349 41 45
  219.137 31 34
  219.1391 41 45
  219.1412 31 34
  219.1433 41 45
  219.1454 20 22
  219.1475 20 22
  219.1496 51 55
  222.9992 20 22
  224.0666 20 22
  224.0687 20 22
  224.0709 31 34
  241.0012 20 22
  241.0034 20 22
  241.0056 20 22
  241.0099 41 45
  241.0143 20 22
  241.0165 31 34
  241.0187 61 66
  241.0253 31 34
  257.2158 41 45
  257.218 31 34
  257.2203 20 22
  257.2225 71 77
  257.2248 20 22
  257.2271 41 45
  257.2293 31 34
  257.2316 20 22
  257.2339 82 89
  257.2361 61 66
  257.2384 20 22
  257.2406 20 22
  275.2465 20 22
  279.238 41 45
  279.2451 20 22
  280.2315 21 23
  281.196 21 23
  281.2244 93 101
  281.2267 31 34
  281.2291 62 67
  281.2315 93 101
  281.2339 93 101
  281.2362 135 147
  281.2386 262 284
  281.241 271 294
  281.2433 323 351
  281.2457 251 273
  281.248 334 363
  281.2504 311 338
  281.2528 230 250
  281.2552 217 236
  281.2575 83 90
  281.2599 166 180
  281.2622 103 112
  281.2646 92 100
  281.267 52 56
  281.2693 41 45
  281.2717 11 12
  281.2741 11 12
  281.2788 20 22
  282.2475 20 22
  282.2522 20 22
  282.2546 20 22
  282.257 20 22
  282.2594 20 22
  301.1917 20 22
  301.1942 20 22
  301.1966 20 22
  301.199 41 45
  301.2015 31 34
  301.2039 41 45
  301.2064 20 22
  301.2088 71 77
  301.2113 71 77
  301.2137 61 66
  301.2162 92 100
  301.2186 102 111
  301.2211 92 100
  301.2235 31 34
  301.226 51 55
  301.2284 51 55
  301.2358 41 45
  301.2505 31 34
  302.2137 20 22
  302.2284 20 22
  303.2398 20 22
  305.2407 20 22
  305.2432 20 22
  318.2342 21 23
  319.0881 21 23
  319.204 51 55
  319.2065 20 22
  319.209 83 90
  319.2116 135 147
  319.2141 134 146
  319.2166 156 169
  319.2191 209 227
  319.2216 270 293
  319.2242 260 282
  319.2267 398 432
  319.2292 272 295
  319.2318 331 359
  319.2343 166 180
  319.2368 188 204
  319.2393 73 79
  319.2418 51 55
  319.2444 52 56
  319.2469 62 67
  319.2494 52 56
  319.2519 71 77
  319.2544 31 34
  319.2595 20 22
  320.2334 20 22
  417.2154 20 22
  488.3118 20 22
  488.3212 20 22
  506.287 20 22
  506.3029 20 22
  506.3092 61 66
  506.3156 51 55
  506.3188 71 77
  506.3219 51 55
  506.3251 112 122
  506.3283 71 77
  506.3315 61 66
  506.3346 92 100
  506.3378 82 89
  506.341 20 22
  506.3474 51 55
  506.3505 20 22
  506.3569 20 22
  524.9782 20 22
  526.2689 20 22
  526.2819 20 22
  526.2916 20 22
  579.3053 20 22
  580.2906 20 22
  580.294 20 22
  580.2974 20 22
  580.3144 31 34
  797.558 20 22
  808.4654 31 34
  808.4734 52 56
  808.4775 31 34
  808.4814 51 55
  808.4855 63 68
  808.4895 32 35
  808.4935 97 105
  808.4975 87 94
  808.5015 75 81
  808.5056 163 177
  808.5095 213 231
  808.5135 210 228
  808.5176 247 268
  808.5216 337 366
  808.5256 393 427
  808.5296 416 452
  808.5336 533 579
  808.5377 592 643
  808.5416 727 789
  808.5457 602 654
  808.5497 850 923
  808.5536 920 999
  808.5577 831 902
  808.5617 702 762
  808.5657 857 931
  808.5697 727 789
  808.5737 568 617
  808.5778 667 724
  808.5818 473 514
  808.5858 474 515
  808.5898 205 223
  808.5938 259 281
  808.5978 226 245
  808.6018 89 97
  808.6058 183 199
  808.6099 105 114
  808.6138 67 73
  808.6179 71 77
  808.6219 11 12
  808.6259 48 52
  808.6299 38 41
  808.6339 31 34
  808.6379 11 12
  809.5369 20 22
  809.549 20 22
  809.557 20 22
  809.5651 20 22
  809.5811 31 34
  809.5851 20 22
  823.5152 31 34
  823.5233 20 22
  823.5354 20 22
  823.5395 20 22
  823.5435 20 22
  879.754 20 22
  882.4344 20 22
  882.4428 51 55
  882.4554 20 22
  882.4595 51 55
  882.4637 62 67
  882.468 41 45
  882.4721 41 45
  882.4763 72 78
  882.4805 135 147
  882.4847 72 78
  882.4889 51 55
  882.4931 136 148
  882.4973 180 195
  882.5015 252 274
  882.5057 221 240
  882.5098 273 296
  882.514 117 127
  882.5182 285 309
  882.5224 265 288
  882.5266 223 242
  882.5308 265 288
  882.535 373 405
  882.5392 298 324
  882.5434 318 345
  882.5475 286 311
  882.5518 308 334
  882.556 244 265
  882.5601 160 174
  882.5643 181 197
  882.5685 64 69
  882.5727 95 103
  882.5769 74 80
  882.5811 150 163
  882.5853 105 114
  882.5895 127 138
  882.5937 94 102
  882.5979 72 78
  882.6021 62 67
  882.6063 130 141
  882.6105 43 47
  882.6146 77 84
  882.6188 84 91
  882.623 71 77
  882.6272 41 45
  882.6314 34 37
  882.6356 41 45
  882.644 20 22
  883.5371 20 22
  883.5413 20 22
//