ACCESSION: MSBNK-RIKEN_IMS-LQA00200
RECORD_TITLE: PE(16:1/15-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$NAME: PE(16:1/15-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₂NO₉P
CH$EXACT_MASS: 753.494467
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCCC
CH$IUPAC: InChI=1S/C41H72NO9P/c1-3-5-7-8-9-10-11-12-15-18-21-24-28-32-40(44)48-36-39(37-50-52(46,47)49-35-34-42)51-41(45)33-29-25-22-19-16-13-14-17-20-23-27-31-38(43)30-26-6-4-2/h10-11,13-14,19-20,22-23,27,31,38-39,43H,3-9,12,15-18,21,24-26,28-30,32-37,42H2,1-2H3,(H,46,47)/b11-10-,14-13-,22-19-,23-20-,31-27+
CH$LINK: INCHIKEY RRVFMOQYJGFOHP-SVESCYRASA-N
CH$LINK: PUBCHEM CID:134764928

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$SPLASH: splash10-0udi-0053100900-03cb209499ecd7100c75
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
  121.1012 8 135
  121.1027 4 68
  121.1058 4 68
  140.0067 8 135
  140.0083 4 68
  140.0133 8 135
  140.0166 4 68
  149.1339 4 68
  149.1424 4 68
  175.1441 4 68
  175.1459 4 68
  175.1478 8 135
  175.1515 4 68
  203.15 4 68
  203.176 4 68
  219.133 8 135
  219.1351 8 135
  219.1371 8 135
  219.1392 4 68
  219.1434 4 68
  219.1455 4 68
  219.1475 8 135
  253.1577 4 68
  253.1956 4 68
  253.2023 12 203
  253.2046 8 135
  253.2068 16 271
  253.209 26 440
  253.2113 26 440
  253.2135 26 440
  253.2157 20 339
  253.218 30 508
  253.2202 32 542
  253.2224 26 440
  253.2247 20 339
  253.2269 12 203
  253.2313 4 68
  257.2197 4 68
  257.2219 4 68
  257.2242 8 135
  257.2264 4 68
  257.2287 8 135
  257.2309 8 135
  257.2354 4 68
  257.2377 4 68
  275.2037 4 68
  275.2107 4 68
  275.2316 4 68
  275.2386 4 68
  279.2202 8 135
  279.2248 8 135
  279.2319 4 68
  279.2365 4 68
  281.2369 4 68
  281.2416 4 68
  293.209 4 68
  293.2162 4 68
  293.2186 8 135
  293.221 4 68
  301.2049 8 135
  301.2073 4 68
  301.2098 8 135
  301.2122 8 135
  301.2146 8 135
  301.2171 8 135
  301.2195 8 135
  301.222 8 135
  301.2244 8 135
  301.2268 4 68
  301.2414 4 68
  319.1985 4 68
  319.2035 4 68
  319.2085 8 135
  319.2136 4 68
  319.2161 12 203
  319.2186 20 339
  319.2211 22 373
  319.2236 28 474
  319.2261 29 491
  319.2286 24 406
  319.2311 21 356
  319.2336 20 339
  319.2386 4 68
  319.2411 4 68
  319.2486 4 68
  425.7252 8 135
  425.7657 4 68
  432.2292 4 68
  432.2409 4 68
  432.2496 8 135
  432.2642 4 68
  432.27 4 68
  450.2437 4 68
  450.2526 12 203
  450.2585 4 68
  450.2615 12 203
  450.2675 4 68
  450.2705 4 68
  516.2464 4 68
  516.2527 4 68
  516.2623 4 68
  516.2687 4 68
  516.2719 4 68
  516.291 4 68
  516.342 4 68
  752.4501 4 68
  752.4539 16 271
  752.4578 20 339
  752.4616 16 271
  752.4655 43 728
  752.4693 57 965
  752.4731 40 677
  752.477 36 610
  752.4808 33 559
  752.4847 54 914
  752.4885 43 728
  752.4924 59 999
  752.4962 50 847
  752.5001 42 711
  752.5039 38 643
  752.5078 32 542
  752.5116 4 68
  752.5154 22 373
  752.5193 12 203
  752.5231 12 203
  752.527 4 68
  752.5386 4 68
  752.5424 4 68
  752.5463 4 68
  752.554 8 135
  752.5732 4 68
//