ACCESSION: MSBNK-RIKEN_IMS-LQA00175
RECORD_TITLE: PE(16:0/14,15-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$NAME: PE(16:0/14,15-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₂NO₉P
CH$EXACT_MASS: 753.494467
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC
CH$IUPAC: InChI=1S/C41H72NO9P/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/h6,14,16,18,21-22,25-26,37-39H,3-5,7-13,15,17,19-20,23-24,27-36,42H2,1-2H3,(H,45,46)/b16-14-,21-18-,25-6-,26-22-
CH$LINK: INCHIKEY BIZDGQAVTFFGSU-GAYMDWFISA-N
CH$LINK: PUBCHEM CID:134721096

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$SPLASH: splash10-0zfr-0094100800-239cab024ca3ac037910
PK$NUM_PEAK: 187
PK$PEAK: m/z int. rel.int.
  93.06996 20 38
  121.0972 20 38
  140.0016 20 38
  140.005 20 38
  140.0083 20 38
  140.01 20 38
  140.015 20 38
  175.1506 20 38
  175.1525 20 38
  175.1543 20 38
  177.083 20 38
  189.123 20 38
  189.1288 20 38
  196.0307 31 59
  196.0346 20 38
  196.0386 20 38
  196.0405 20 38
  196.0425 51 97
  196.0445 20 38
  201.1566 20 38
  201.1666 31 59
  201.1686 20 38
  201.1746 20 38
  203.1386 20 38
  205.1223 31 59
  207.1277 31 59
  207.1298 41 78
  207.1338 51 97
  207.1359 61 116
  207.1379 133 253
  207.1399 112 213
  207.142 61 116
  207.144 122 232
  207.146 20 38
  207.148 51 97
  207.1501 31 59
  207.1521 20 38
  219.1293 41 78
  219.1314 31 59
  219.1356 51 97
  219.1377 51 97
  219.1398 20 38
  219.1419 61 116
  219.144 51 97
  219.1461 20 38
  219.1523 41 78
  220.1477 20 38
  247.1319 51 97
  248.1132 20 38
  248.131 20 38
  248.1377 41 78
  248.1399 20 38
  248.1421 20 38
  248.1443 51 97
  248.1466 51 97
  248.1488 31 59
  248.151 20 38
  248.1532 20 38
  255.1951 41 78
  255.1973 31 59
  255.2041 41 78
  255.2063 73 139
  255.2086 83 158
  255.2108 93 177
  255.2131 146 277
  255.2153 83 158
  255.2176 136 258
  255.2198 231 439
  255.2221 274 520
  255.2243 146 277
  255.2266 379 720
  255.2289 316 600
  255.2311 274 520
  255.2334 486 923
  255.2356 402 763
  255.2379 382 726
  255.2401 308 585
  255.2424 202 384
  255.2446 117 222
  255.2469 95 180
  255.2491 63 120
  255.2514 74 141
  255.2536 42 80
  255.2559 52 99
  257.187 11 21
  261.1871 11 21
  273.2072 20 38
  273.2166 20 38
  273.2236 61 116
  299.1877 31 59
  299.1901 51 97
  299.195 51 97
  299.1974 51 97
  299.1999 61 116
  299.2023 41 78
  299.2047 51 97
  299.2072 51 97
  299.2243 21 40
  299.2291 21 40
  317.1785 20 38
  317.181 31 59
  317.186 21 40
  317.1885 21 40
  317.1935 73 139
  317.196 166 315
  317.1985 94 179
  317.2011 219 416
  317.2036 156 296
  317.2061 252 479
  317.2086 230 437
  317.2111 237 450
  317.2137 302 574
  317.2162 238 452
  317.2187 290 551
  317.2212 195 370
  317.2237 104 198
  317.2262 134 254
  317.2287 104 198
  317.2312 31 59
  317.2337 62 118
  317.2388 20 38
  318.2146 20 38
  434.2606 20 38
  434.2723 41 78
  434.2782 31 59
  434.2812 20 38
  452.2526 31 59
  452.2556 20 38
  452.2585 61 116
  452.2616 82 156
  452.2646 20 38
  452.2676 61 116
  452.2706 133 253
  452.2736 71 135
  452.2766 61 116
  452.2796 92 175
  452.2826 102 194
  452.2856 112 213
  452.2886 31 59
  452.2916 41 78
  452.2946 51 97
  452.2976 20 38
  452.3006 31 59
  452.3036 20 38
  496.2605 20 38
  514.2297 20 38
  514.2584 20 38
  514.2841 21 40
  752.4262 20 38
  752.4301 41 78
  752.434 51 97
  752.4379 21 40
  752.4417 116 220
  752.4456 85 161
  752.4495 22 42
  752.4533 117 222
  752.4572 234 444
  752.4611 182 346
  752.465 214 406
  752.4688 226 429
  752.4727 256 486
  752.4766 376 714
  752.4804 225 427
  752.4843 526 999
  752.4882 409 777
  752.492 387 735
  752.4959 440 836
  752.4998 301 572
  752.5037 409 777
  752.5075 278 528
  752.5114 309 587
  752.5153 268 509
  752.5191 256 486
  752.523 139 264
  752.5269 139 264
  752.5307 139 264
  752.5346 53 101
  752.5385 43 82
  752.5424 22 42
  752.5462 31 59
  752.5578 21 40
  752.5772 20 38
  753.4639 20 38
  753.4871 31 59
  753.491 20 38
  753.4948 20 38
  753.5297 20 38
//