ACCESSION: MSBNK-RIKEN_IMS-LQA00170
RECORD_TITLE: PE(15:1e/12-HETE); 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$NAME: PE(15:1e/12-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₀H₇₂NO₈P
CH$EXACT_MASS: 725.499552
CH$SMILES: CCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCCC
CH$IUPAC: InChI=1S/C40H72NO8P/c1-3-5-7-9-11-12-13-14-15-18-21-25-29-34-46-36-39(37-48-50(44,45)47-35-33-41)49-40(43)32-28-24-20-17-16-19-23-27-31-38(42)30-26-22-10-8-6-4-2/h17,19-20,22-23,26-27,29,31,34,38-39,42H,3-16,18,21,24-25,28,30,32-33,35-37,41H2,1-2H3,(H,44,45)/b20-17-,23-19-,26-22-,31-27+,34-29-
CH$LINK: INCHIKEY MDSDCJNKKDKVDX-XLMVIXSKSA-N
CH$LINK: PUBCHEM CID:134749089

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$FOCUSED_ION: PRECURSOR_M/Z 724.4922788
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0115200900-659afe6a48c39306ebd5
PK$NUM_PEAK: 216
PK$PEAK: m/z int. rel.int.
  78.96049 2 28
  107.0887 2 28
  135.1163 2 28
  135.1262 2 28
  139.1129 2 28
  140.008 4 56
  140.013 3 42
  145.1021 2 28
  163.1021 2 28
  163.1057 2 28
  163.1129 3 42
  163.1147 3 42
  163.1201 2 28
  179.0993 9 127
  179.1012 7 98
  179.103 3 42
  179.1049 6 84
  179.1068 10 141
  179.1087 14 197
  179.1106 13 183
  179.1125 8 113
  179.1144 12 169
  179.1163 5 70
  179.1181 4 56
  179.1219 3 42
  179.1276 2 28
  180.1242 2 28
  196.0343 2 28
  196.0363 2 28
  196.0382 3 42
  196.0402 2 28
  196.0422 2 28
  196.0442 2 28
  203.1765 2 28
  203.1866 2 28
  208.1033 2 28
  208.1073 6 84
  208.1094 3 42
  208.1134 3 42
  208.1155 2 28
  208.1196 2 28
  225.2153 4 56
  225.2195 4 56
  225.2216 2 28
  225.2259 2 28
  228.2065 2 28
  251.2029 2 28
  255.2195 2 28
  255.224 3 42
  255.2331 2 28
  255.2353 3 42
  255.2376 4 56
  255.2398 4 56
  255.2443 2 28
  257.2115 3 42
  257.2138 2 28
  257.2161 5 70
  257.2183 7 98
  257.2206 10 141
  257.2228 2 28
  257.2251 5 70
  257.2274 2 28
  257.2296 9 127
  257.2319 4 56
  257.2342 8 113
  257.2364 5 70
  257.2387 10 141
  257.2409 3 42
  269.2103 2 28
  281.2413 2 28
  281.246 2 28
  281.2531 4 56
  287.1975 2 28
  301.1944 2 28
  301.1993 3 42
  301.2043 6 84
  301.2067 10 141
  301.2091 6 84
  301.2116 10 141
  301.2141 7 98
  301.2165 6 84
  301.2189 4 56
  301.2214 11 155
  301.2238 8 113
  301.2263 7 98
  301.2287 5 70
  301.2312 4 56
  301.2336 4 56
  301.2361 2 28
  305.2188 3 42
  319.1967 2 28
  319.1992 2 28
  319.2043 6 84
  319.2068 11 155
  319.2094 18 253
  319.2119 18 253
  319.2144 18 253
  319.2169 24 338
  319.2194 28 394
  319.222 36 507
  319.2245 53 746
  319.227 38 535
  319.2295 54 760
  319.232 31 436
  319.2345 42 591
  319.2371 33 464
  319.2396 25 352
  319.2421 18 253
  319.2446 7 98
  319.2472 9 127
  319.2497 6 84
  319.2522 4 56
  319.2547 3 42
  319.2623 3 42
  331.2317 2 28
  361.2039 2 28
  404.2366 2 28
  404.2395 4 56
  404.2423 3 42
  404.2451 4 56
  404.248 8 113
  404.2508 8 113
  404.2537 9 127
  404.2565 4 56
  404.2593 3 42
  404.2621 2 28
  404.265 2 28
  404.2678 2 28
  404.2707 2 28
  404.2763 4 56
  404.2849 2 28
  404.2905 2 28
  422.2367 3 42
  422.2425 2 28
  422.2454 5 70
  422.2483 4 56
  422.2512 4 56
  422.2541 11 155
  422.257 9 127
  422.2599 13 183
  422.2628 14 197
  422.2657 15 211
  422.2686 18 253
  422.2715 19 267
  422.2744 17 239
  422.2773 9 127
  422.2802 11 155
  422.2831 7 98
  422.286 7 98
  422.2889 8 113
  422.2918 5 70
  422.2947 3 42
  422.2976 3 42
  422.3063 2 28
  531.3403 2 28
  613.3684 2 28
  613.3964 2 28
  642.379 2 28
  642.3861 2 28
  648.3973 2 28
  650.4468 2 28
  692.3766 3 42
  692.384 2 28
  722.2184 2 28
  724.3624 2 28
  724.3776 2 28
  724.3965 2 28
  724.4155 3 42
  724.4193 4 56
  724.4307 5 70
  724.4345 4 56
  724.4383 5 70
  724.4421 11 155
  724.4459 6 84
  724.4497 10 141
  724.4535 11 155
  724.4573 19 267
  724.4611 18 253
  724.4649 30 422
  724.4687 35 492
  724.4725 33 464
  724.4763 36 507
  724.4801 45 633
  724.4839 35 492
  724.4877 46 647
  724.4915 51 718
  724.4953 50 704
  724.4991 71 999
  724.5029 55 774
  724.5067 55 774
  724.5105 56 788
  724.5143 50 704
  724.5181 36 507
  724.5219 25 352
  724.5257 28 394
  724.5295 23 324
  724.5333 17 239
  724.537 9 127
  724.5408 8 113
  724.5447 10 141
  724.5485 7 98
  724.556 2 28
  724.5637 2 28
  724.5674 2 28
  725.4033 2 28
  725.4489 3 42
  725.4641 3 42
  725.4678 3 42
  725.4869 2 28
  725.4907 2 28
  725.4944 4 56
  725.4982 3 42
  725.5096 5 70
  725.5135 2 28
  725.5211 2 28
  725.5363 2 28
//