ACCESSION: MSBNK-RIKEN_IMS-LQA00188
RECORD_TITLE: PE(16:0/8,9-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$NAME: PE(16:0/8,9-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₂NO₉P
CH$EXACT_MASS: 753.494467
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C41H72NO9P/c1-3-5-7-9-11-13-14-15-16-18-20-22-27-31-40(43)47-35-37(36-49-52(45,46)48-34-33-42)50-41(44)32-28-24-23-26-30-39-38(51-39)29-25-21-19-17-12-10-8-6-4-2/h6,8,12,17,21,23,25-26,37-39H,3-5,7,9-11,13-16,18-20,22,24,27-36,42H2,1-2H3,(H,45,46)/b8-6-,17-12-,25-21-,26-23-
CH$LINK: INCHIKEY WKGKINAZBZKVOL-NYGNSNHXSA-N
CH$LINK: PUBCHEM CID:134776105

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$FOCUSED_ION: PRECURSOR_M/Z 752.4871934
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0pb9-0173100900-666799259aa81af3dcf7
PK$NUM_PEAK: 169
PK$PEAK: m/z int. rel.int.
  123.0827 20 40
  123.0858 20 40
  127.067 20 40
  127.0701 20 40
  127.0765 20 40
  127.0781 41 82
  127.0829 31 62
  127.0876 20 40
  127.0924 20 40
  140.0076 41 82
  140.0093 41 82
  140.0127 20 40
  140.0143 20 40
  140.016 20 40
  140.0177 20 40
  155.0691 31 62
  155.0709 20 40
  155.0726 20 40
  155.0761 20 40
  161.1346 20 40
  167.0683 20 40
  167.0701 41 82
  167.072 31 62
  167.0738 20 40
  167.0756 31 62
  196.0301 41 82
  196.032 20 40
  196.036 20 40
  196.038 41 82
  196.0399 20 40
  196.0419 61 123
  196.0459 20 40
  196.0478 41 82
  201.154 20 40
  201.16 20 40
  214.0456 20 40
  219.1893 21 42
  254.4377 21 42
  255.2013 51 103
  255.2036 72 145
  255.2058 52 105
  255.2081 93 187
  255.2103 51 103
  255.2126 105 211
  255.2148 103 207
  255.2171 126 253
  255.2193 146 293
  255.2216 156 314
  255.2238 303 609
  255.2261 285 573
  255.2283 317 637
  255.2306 401 806
  255.2328 497 999
  255.2351 381 766
  255.2374 360 724
  255.2396 455 915
  255.2419 286 575
  255.2441 138 277
  255.2464 138 277
  255.2486 85 171
  255.2509 32 64
  255.2531 21 42
  255.2554 11 22
  255.2576 42 84
  255.4222 11 22
  255.8509 11 22
  273.2115 20 40
  273.2138 31 62
  273.2208 41 82
  273.2231 20 40
  273.2254 20 40
  273.2301 20 40
  299.1848 20 40
  299.1897 20 40
  299.1921 20 40
  299.1945 20 40
  299.197 20 40
  299.2019 20 40
  299.2043 20 40
  299.2068 31 62
  299.2141 41 82
  299.2165 61 123
  317.1806 20 40
  317.1831 20 40
  317.1856 31 62
  317.1906 31 62
  317.1931 31 62
  317.1957 82 165
  317.1982 103 207
  317.2007 103 207
  317.2032 215 432
  317.2057 195 392
  317.2082 133 267
  317.2108 215 432
  317.2133 144 289
  317.2158 236 474
  317.2183 225 452
  317.2208 134 269
  317.2233 124 249
  317.2258 93 187
  317.2283 71 143
  317.2308 61 123
  317.2334 41 82
  317.2359 31 62
  317.2384 41 82
  434.2546 20 40
  434.2664 20 40
  434.2693 20 40
  434.2781 20 40
  452.2556 31 62
  452.2585 31 62
  452.2615 20 40
  452.2646 20 40
  452.2675 92 185
  452.2705 51 103
  452.2736 61 123
  452.2766 71 143
  452.2795 51 103
  452.2826 92 185
  452.2856 51 103
  452.2885 41 82
  452.2916 41 82
  452.2946 82 165
  452.2975 51 103
  452.3005 31 62
  452.3036 31 62
  452.3096 20 40
  496.2386 20 40
  514.2234 20 40
  514.2426 20 40
  750.1339 20 40
  752.4272 52 105
  752.4311 113 227
  752.4349 41 82
  752.4388 41 82
  752.4427 124 249
  752.4465 104 209
  752.4504 74 149
  752.4543 105 211
  752.4582 85 171
  752.462 190 382
  752.4659 148 297
  752.4698 287 577
  752.4736 267 537
  752.4775 309 621
  752.4814 278 559
  752.4852 343 689
  752.4891 320 643
  752.493 288 579
  752.4969 470 945
  752.5007 310 623
  752.5046 362 728
  752.5085 426 856
  752.5123 299 601
  752.5162 256 515
  752.5201 246 494
  752.524 106 213
  752.5278 139 279
  752.5317 85 171
  752.5356 85 171
  752.5394 53 107
  752.5433 63 127
  752.5472 22 44
  752.5511 31 62
  752.5549 20 40
  752.7601 11 22
  753.4842 20 40
  753.488 20 40
  753.5384 20 40
//