ACCESSION: MSBNK-RIKEN_IMS-LQA00256
RECORD_TITLE: PE(18:1/15-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$NAME: PE(18:1/15-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₆NO₉P
CH$EXACT_MASS: 781.525767
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCCC
CH$IUPAC: InChI=1S/C43H76NO9P/c1-3-5-7-8-9-10-11-12-13-14-17-20-23-26-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44)53-43(47)35-31-27-24-21-18-15-16-19-22-25-29-33-40(45)32-28-6-4-2/h12-13,15-16,21-22,24-25,29,33,40-41,45H,3-11,14,17-20,23,26-28,30-32,34-39,44H2,1-2H3,(H,48,49)/b13-12-,16-15-,24-21-,25-22-,33-29+
CH$LINK: INCHIKEY OSWMVLVOQYBKCQ-IKMMEEQVSA-N
CH$LINK: PUBCHEM CID:134756340

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$FOCUSED_ION: PRECURSOR_M/Z 780.5184935
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0042000900-e111a4406cbd5a2c04ec
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
  113.0923 20 66
  140.0074 20 66
  140.0158 20 66
  175.1423 20 66
  175.146 31 103
  175.1609 20 66
  203.1841 20 66
  219.1328 20 66
  219.1349 20 66
  219.1369 31 103
  219.139 31 103
  219.1411 51 169
  219.1432 20 66
  219.1453 31 103
  227.2012 20 66
  243.1965 20 66
  243.1987 31 103
  255.2237 20 66
  255.226 20 66
  255.2282 20 66
  257.218 31 103
  257.2248 31 103
  257.227 41 136
  257.2293 41 136
  257.2315 31 103
  257.2361 31 103
  281.2291 20 66
  281.2315 61 202
  281.2339 31 103
  281.2362 71 235
  281.2386 133 440
  281.241 112 370
  281.2433 122 404
  281.2457 112 370
  281.248 133 440
  281.2504 153 506
  281.2528 143 473
  281.2552 143 473
  281.2575 122 404
  281.2599 61 202
  281.2623 82 271
  281.2717 20 66
  301.1893 20 66
  301.1966 20 66
  301.1991 41 136
  301.204 41 136
  301.2064 31 103
  301.2089 61 202
  301.2138 61 202
  301.2162 20 66
  301.2187 102 337
  301.2211 41 136
  301.2285 20 66
  301.2309 20 66
  301.2334 20 66
  301.2358 20 66
  319.2091 41 136
  319.2142 31 103
  319.2167 61 202
  319.2192 61 202
  319.2217 31 103
  319.2242 82 271
  319.2268 92 304
  319.2293 92 304
  319.2318 61 202
  319.2343 112 370
  319.2368 31 103
  319.2394 31 103
  319.2419 41 136
  319.2444 31 103
  319.2469 20 66
  478.2809 20 66
  478.284 20 66
  478.287 41 136
  478.2932 20 66
  478.2963 20 66
  478.2994 31 103
  478.3056 20 66
  478.3148 20 66
  478.3272 20 66
  706.4863 20 66
  706.5051 41 136
  706.5089 20 66
  706.5239 31 103
  706.5276 20 66
  706.5313 20 66
  780.4418 20 66
  780.4498 31 103
  780.4537 20 66
  780.4576 41 136
  780.4655 41 136
  780.4694 52 172
  780.4734 61 202
  780.4774 31 103
  780.4813 113 374
  780.4852 42 139
  780.4891 156 516
  780.4931 115 380
  780.4971 250 827
  780.501 260 860
  780.5049 187 619
  780.5089 230 761
  780.5128 250 827
  780.5167 302 999
  780.5207 167 552
  780.5247 218 721
  780.5286 189 625
  780.5325 136 450
  780.5364 146 483
  780.5404 146 483
  780.5444 145 480
  780.5483 73 241
  780.5522 92 304
  780.5562 134 443
  780.5601 72 238
  780.5641 133 440
  780.568 51 169
  780.572 31 103
  780.5759 20 66
  780.5798 51 169
  780.5877 20 66
  781.538 20 66
  781.5499 20 66
  781.5578 20 66
//