MassBank Record: MSBNK-RIKEN_IMS-LQA00188
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
//