ACCESSION: MSBNK-RIKEN_IMS-LQA00174
RECORD_TITLE: PE(16:0/14,15-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$NAME: PE(16:0/14,15-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₄NO₉P
CH$EXACT_MASS: 755.510117
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1CCCCC
CH$IUPAC: InChI=1S/C41H74NO9P/c1-3-5-7-8-9-10-11-12-13-17-20-23-27-31-40(43)47-35-37(36-49-52(45,46)48-34-33-42)50-41(44)32-28-24-21-18-15-14-16-19-22-26-30-39-38(51-39)29-25-6-4-2/h14,16,18,21-22,26,37-39H,3-13,15,17,19-20,23-25,27-36,42H2,1-2H3,(H,45,46)/b16-14-,21-18-,26-22-
CH$LINK: INCHIKEY ZNNXGVUPYWHFRE-IFSPIOCASA-N
CH$LINK: PUBCHEM CID:134784803

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$FOCUSED_ION: PRECURSOR_M/Z 754.5028435
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0zfr-0065100900-dd2cef17863f52fbe10a
PK$NUM_PEAK: 195
PK$PEAK: m/z int. rel.int.
  78.95767 20 32
  121.098 20 32
  121.1027 20 32
  121.1058 31 50
  140.0093 41 67
  175.1443 31 50
  175.148 31 50
  175.1499 41 67
  175.1536 41 67
  175.1574 20 32
  193.1211 20 32
  196.032 20 32
  196.034 41 67
  196.0399 20 32
  196.0419 51 83
  196.0438 41 67
  203.1782 20 32
  203.1802 31 50
  203.1822 31 50
  203.1842 20 32
  207.1413 20 32
  219.1266 20 32
  219.1308 31 50
  219.1329 31 50
  219.1349 61 99
  219.137 71 115
  219.1391 92 149
  219.1412 31 50
  219.1433 41 67
  219.1454 41 67
  219.1475 51 83
  219.1517 31 50
  225.1832 21 34
  245.1986 21 34
  253.2148 21 34
  254.2126 21 34
  254.4489 21 34
  254.5344 21 34
  255.2125 51 83
  255.2147 31 50
  255.217 126 205
  255.2192 148 240
  255.2215 251 408
  255.2237 168 273
  255.226 488 793
  255.2282 370 601
  255.2305 436 708
  255.2328 615 999
  255.235 467 759
  255.2373 583 947
  255.2395 265 430
  255.2418 275 447
  255.244 181 294
  255.2463 106 172
  255.2485 64 104
  255.2508 53 86
  255.253 43 70
  255.2576 21 34
  255.2643 11 18
  255.5123 11 18
  257.2112 31 50
  257.218 31 50
  257.2203 51 83
  257.2225 92 149
  257.2248 82 133
  257.2271 71 115
  257.2293 61 99
  257.2316 31 50
  257.2339 92 149
  257.2361 51 83
  257.2384 41 67
  257.2406 20 32
  257.2451 20 32
  275.2254 20 32
  275.2277 31 50
  275.2347 31 50
  275.2371 20 32
  275.2418 31 50
  275.2605 20 32
  301.1942 41 67
  301.199 20 32
  301.2015 41 67
  301.2039 51 83
  301.2064 102 166
  301.2088 82 133
  301.2113 92 149
  301.2137 122 198
  301.2162 102 166
  301.2186 153 249
  301.2211 133 216
  301.2235 20 32
  301.226 71 115
  301.2284 71 115
  301.2309 51 83
  301.2382 20 32
  301.2456 31 50
  317.2106 21 34
  318.2216 21 34
  319.1964 31 50
  319.2015 41 67
  319.204 62 101
  319.2065 103 167
  319.209 63 102
  319.2116 94 153
  319.2141 136 221
  319.2166 208 338
  319.2191 229 372
  319.2216 251 408
  319.2242 294 478
  319.2267 335 544
  319.2292 291 473
  319.2318 327 531
  319.2343 283 460
  319.2368 189 307
  319.2393 168 273
  319.2418 74 120
  319.2444 74 120
  319.2469 83 135
  319.2494 21 34
  319.2519 41 67
  319.2544 21 34
  320.2233 20 32
  389.224 20 32
  391.2336 20 32
  434.2544 20 32
  434.2661 20 32
  434.272 51 83
  452.2523 20 32
  452.2553 61 99
  452.2583 31 50
  452.2613 31 50
  452.2643 61 99
  452.2673 20 32
  452.2703 82 133
  452.2733 61 99
  452.2763 51 83
  452.2793 71 115
  452.2823 82 133
  452.2853 20 32
  452.2883 82 133
  452.2913 51 83
  452.2943 61 99
  452.2973 41 67
  452.3003 31 50
  452.3063 20 32
  498.2551 20 32
  516.2473 20 32
  516.2729 20 32
  516.2921 20 32
  518.2336 31 50
  752.1674 31 50
  754.4174 20 32
  754.4251 21 34
  754.429 20 32
  754.4368 31 50
  754.4406 62 101
  754.4445 94 153
  754.4484 84 136
  754.4523 74 120
  754.4561 96 156
  754.46 157 255
  754.4639 85 138
  754.4678 193 314
  754.4716 138 224
  754.4755 192 312
  754.4794 267 434
  754.4833 420 682
  754.4871 336 546
  754.491 466 757
  754.4949 445 723
  754.4988 436 708
  754.5026 316 513
  754.5065 523 850
  754.5104 478 776
  754.5143 438 711
  754.5181 491 798
  754.522 536 871
  754.5259 382 621
  754.5298 316 513
  754.5336 250 406
  754.5375 152 247
  754.5414 239 388
  754.5453 131 213
  754.5491 98 159
  754.553 55 89
  754.5569 33 54
  754.5608 54 88
  754.5685 43 70
  754.5724 45 73
  754.5763 31 50
  755.3982 11 18
  755.4758 20 32
  755.4835 20 32
  755.4913 20 32
  755.53 31 50
//