ACCESSION: MSBNK-RIKEN_IMS-LQA00378
RECORD_TITLE: PS(18:0/14,15-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$NAME: PS(18:0/14,15-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₆NO₁₁P
CH$EXACT_MASS: 825.515597
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC
CH$IUPAC: InChI=1S/C44H76NO11P/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-25-29-33-42(46)52-35-38(36-53-57(50,51)54-37-39(45)44(48)49)55-43(47)34-30-26-23-20-17-16-18-21-24-28-32-41-40(56-41)31-27-6-4-2/h6,16,18,20,23-24,27-28,38-41H,3-5,7-15,17,19,21-22,25-26,29-37,45H2,1-2H3,(H,48,49)(H,50,51)/b18-16-,23-20-,27-6-,28-24-
CH$LINK: INCHIKEY RLRDYNVQBKTVOT-USROCRQDSA-N
CH$LINK: PUBCHEM CID:134764236

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$FOCUSED_ION: PRECURSOR_M/Z 824.5083228
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00dr-0141600890-ecc87e5063fa269a1d34
PK$NUM_PEAK: 248
PK$PEAK: m/z int. rel.int.
  78.95483 18 81
  78.95608 6 27
  78.95733 12 54
  78.95857 12 54
  134.981 6 27
  134.9859 6 27
  152.9864 18 81
  152.9882 12 54
  152.9899 24 108
  152.9916 18 81
  152.9934 38 170
  152.9951 62 278
  152.9969 74 332
  152.9986 24 108
  153.0003 24 108
  153.002 18 81
  153.0038 6 27
  153.0055 12 54
  171.0018 6 27
  171.011 6 27
  175.1366 6 27
  175.1459 6 27
  175.1478 6 27
  207.1294 12 54
  207.1314 6 27
  207.1334 6 27
  207.1354 24 108
  207.1374 6 27
  207.1455 6 27
  207.1475 6 27
  219.1288 6 27
  219.133 6 27
  219.1351 18 81
  219.1413 6 27
  219.1455 6 27
  248.1218 6 27
  248.1439 6 27
  255.0805 6 27
  255.085 6 27
  255.2104 18 81
  255.2328 6 27
  255.2351 6 27
  257.2804 6 27
  257.2827 6 27
  273.1832 6 27
  273.2156 6 27
  273.2249 6 27
  281.2417 6 27
  281.2464 12 54
  281.2534 6 27
  283.2492 18 81
  283.2516 57 255
  283.2539 51 228
  283.2563 73 327
  283.2586 127 569
  283.261 111 497
  283.2634 100 448
  283.2657 80 358
  283.2681 66 296
  283.2704 65 291
  283.2728 70 314
  283.2752 12 54
  283.2775 12 54
  283.2799 18 81
  283.2823 6 27
  283.2846 6 27
  283.2893 6 27
  283.294 6 27
  283.3177 6 27
  283.3247 6 27
  288.0303 6 27
  288.0327 6 27
  299.1953 6 27
  299.1977 12 54
  299.2001 12 54
  299.2098 6 27
  317.1896 6 27
  317.1921 6 27
  317.1946 18 81
  317.2021 18 81
  317.2046 24 108
  317.2071 6 27
  317.2096 34 152
  317.2121 30 134
  317.2146 24 108
  317.2171 12 54
  317.2196 18 81
  317.222 18 81
  317.2245 12 54
  317.2296 6 27
  335.2161 6 27
  335.2315 6 27
  414.5969 6 27
  414.6083 6 27
  417.9277 6 27
  417.9449 6 27
  419.2161 6 27
  419.2275 6 27
  419.2304 12 54
  419.2333 18 81
  419.239 18 81
  419.2419 30 134
  419.2448 63 282
  419.2476 42 188
  419.2505 88 394
  419.2534 115 515
  419.2563 85 381
  419.2591 90 403
  419.262 64 287
  419.2649 39 175
  419.2677 30 134
  419.2706 35 157
  419.2821 6 27
  419.2907 6 27
  435.2496 6 27
  435.2554 6 27
  435.8906 6 27
  435.8965 6 27
  435.9082 6 27
  437.2504 30 134
  437.2533 18 81
  437.2562 6 27
  437.2592 33 148
  437.2621 60 269
  437.265 32 143
  437.268 24 108
  437.2709 44 197
  437.2738 30 134
  437.2768 30 134
  437.2797 12 54
  437.2826 12 54
  437.2944 6 27
  437.2973 6 27
  449.6607 6 27
  449.6666 6 27
  450.2825 12 54
  450.2944 6 27
  450.2974 6 27
  450.3004 6 27
  450.3152 6 27
  453.162 6 27
  453.183 6 27
  453.1859 12 54
  453.1889 6 27
  453.1919 12 54
  453.1949 30 134
  453.1978 39 175
  453.2008 24 108
  453.2038 18 81
  453.2068 18 81
  453.2098 24 108
  453.2128 6 27
  453.2188 18 81
  453.2247 6 27
  453.2277 6 27
  457.0127 12 54
  471.2043 6 27
  471.2165 6 27
  492.0068 6 27
  492.013 6 27
  735.1232 6 27
  735.1384 6 27
  736.1122 6 27
  736.1541 6 27
  737.4294 6 27
  737.4332 6 27
  737.4371 38 170
  737.4409 58 260
  737.4446 18 81
  737.4485 58 260
  737.4523 68 305
  737.4561 76 340
  737.4599 95 426
  737.4637 93 417
  737.4675 163 730
  737.4713 171 766
  737.4752 151 676
  737.4789 153 685
  737.4827 131 587
  737.4866 118 529
  737.4904 132 591
  737.4942 57 255
  737.498 74 332
  737.5018 51 228
  737.5056 30 134
  737.5094 24 108
  737.5132 6 27
  737.517 30 134
  737.5208 12 54
  737.5247 6 27
  737.5399 6 27
  738.4734 6 27
  738.4848 6 27
  742.4807 6 27
  742.4883 6 27
  750.4703 6 27
  750.478 18 81
  750.4818 12 54
  750.4857 6 27
  750.4895 18 81
  750.4933 18 81
  750.4972 12 54
  750.501 30 134
  750.5049 12 54
  750.5087 6 27
  750.5126 18 81
  750.5164 18 81
  750.5203 18 81
  750.5241 33 148
  750.5318 12 54
  750.5356 6 27
  750.551 6 27
  824.3933 6 27
  824.4336 6 27
  824.4417 6 27
  824.4578 12 54
  824.4618 24 108
  824.4658 6 27
  824.4698 18 81
  824.4739 30 134
  824.4779 75 336
  824.4819 63 282
  824.486 76 340
  824.49 137 614
  824.494 117 524
  824.498 133 596
  824.5021 177 793
  824.5061 223 999
  824.5101 208 932
  824.5142 151 676
  824.5182 208 932
  824.5222 99 444
  824.5262 101 452
  824.5303 73 327
  824.5343 38 170
  824.5383 47 211
  824.5424 24 108
  824.5464 30 134
  824.5504 34 152
  824.5544 6 27
  824.5585 12 54
  824.5625 6 27
  824.5665 12 54
  824.5706 12 54
  824.627 6 27
  824.6752 6 27
  824.6793 6 27
  824.7397 6 27
//