ACCESSION: MSBNK-RIKEN_IMS-LQA00204
RECORD_TITLE: PE(16:1/5-HEPE); 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$NAME: PE(16:1/5-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₀NO₉P
CH$EXACT_MASS: 751.478817
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C41H70NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-38(43)31-29-33-41(45)51-39(37-50-52(46,47)49-35-34-42)36-48-40(44)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,23,25,27,30,38-39,43H,3-4,6,8-10,12,15,18,20-22,24,26,28-29,31-37,42H2,1-2H3,(H,46,47)/b7-5-,13-11-,16-14-,19-17-,25-23-,30-27+
CH$LINK: INCHIKEY SYSAUTIDYBPVAJ-XEMBCXIBSA-N
CH$LINK: PUBCHEM CID:134768589

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$FOCUSED_ION: PRECURSOR_M/Z 750.4715433
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0030000900-9059c7475fc8a8f11481
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
  96.96034 7 56
  115.0339 7 56
  115.0354 10 79
  115.0384 7 56
  115.0414 17 135
  115.0429 10 79
  140.0047 7 56
  196.0246 7 56
  196.0305 7 56
  196.0325 7 56
  196.0385 7 56
  201.1545 7 56
  201.1625 10 79
  201.1665 14 111
  253.1929 7 56
  253.1997 7 56
  253.2019 10 79
  253.2042 10 79
  253.2064 10 79
  253.2087 34 270
  253.2109 31 246
  253.2132 34 270
  253.2154 48 381
  253.2176 95 753
  253.2199 37 293
  253.2221 44 349
  253.2244 54 428
  253.2266 14 111
  253.2289 20 159
  253.2311 7 56
  253.2356 7 56
  255.1996 7 56
  255.2018 7 56
  255.2041 10 79
  255.2063 10 79
  255.2086 7 56
  255.2108 10 79
  255.2131 17 135
  255.2153 31 246
  255.2176 10 79
  255.2221 10 79
  255.2244 14 111
  255.2289 7 56
  255.2334 7 56
  255.2401 7 56
  255.2424 10 79
  255.2469 7 56
  299.1853 14 111
  299.1902 10 79
  299.1927 10 79
  299.2 14 111
  299.2024 7 56
  299.2049 17 135
  299.2073 7 56
  299.2097 7 56
  299.2122 7 56
  299.222 7 56
  317.1912 7 56
  317.1937 10 79
  317.1962 7 56
  317.1987 7 56
  317.2012 14 111
  317.2038 27 214
  317.2063 20 159
  317.2088 14 111
  317.2113 41 325
  317.2138 27 214
  317.2163 17 135
  317.2188 7 56
  317.2238 10 79
  317.2314 7 56
  432.2434 7 56
  450.242 10 79
  450.248 7 56
  450.2509 14 111
  450.2539 10 79
  450.2599 7 56
  450.2629 14 111
  450.2659 7 56
  450.2689 14 111
  450.2719 7 56
  450.2749 10 79
  450.2779 10 79
  450.2809 7 56
  750.4088 7 56
  750.4243 17 135
  750.4281 10 79
  750.432 24 190
  750.4359 27 214
  750.4398 31 246
  750.4436 51 404
  750.4474 34 270
  750.4513 37 293
  750.4552 82 650
  750.459 75 595
  750.4629 71 563
  750.4668 92 729
  750.4706 119 944
  750.4745 102 809
  750.4784 112 888
  750.4822 88 698
  750.4861 99 785
  750.49 99 785
  750.4938 95 753
  750.4977 126 999
  750.5016 95 753
  750.5054 78 618
  750.5093 61 484
  750.5132 71 563
  750.517 37 293
  750.5209 48 381
  750.5248 51 404
  750.5286 14 111
  750.5325 20 159
  750.5364 17 135
  750.548 7 56
  750.5518 14 111
  750.5866 7 56
  751.4605 7 56
  751.476 7 56
  751.4915 7 56
//