ACCESSION: MSBNK-RIKEN_IMS-LQA00181
RECORD_TITLE: PE(16:0/18-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$NAME: PE(16:0/18-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₄NO₉P
CH$EXACT_MASS: 755.510117
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC
CH$IUPAC: InChI=1S/C41H74NO9P/c1-3-5-6-7-8-9-10-13-17-20-23-26-29-32-40(44)48-36-39(37-50-52(46,47)49-35-34-42)51-41(45)33-30-27-24-21-18-15-12-11-14-16-19-22-25-28-31-38(43)4-2/h12,14-16,21-22,24-25,38-39,43H,3-11,13,17-20,23,26-37,42H2,1-2H3,(H,46,47)/b15-12-,16-14-,24-21-,25-22-
CH$LINK: INCHIKEY KHTRAZLRUMJUKS-ZGBBYEKPSA-N
CH$LINK: PUBCHEM CID:134743797

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$FOCUSED_ION: PRECURSOR_M/Z 754.5028435
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0gb9-0046000900-50e877390c393be3a5d4
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
  78.96139 20 60
  217.1863 20 60
  217.1988 20 60
  217.2029 20 60
  255.2146 20 60
  255.2191 71 213
  255.2214 61 183
  255.2236 71 213
  255.2259 133 399
  255.2282 163 489
  255.2304 194 582
  255.2327 153 459
  255.2349 184 552
  255.2372 153 459
  255.2394 143 429
  255.2417 51 153
  255.2439 71 213
  255.2462 61 183
  255.2484 112 336
  255.2552 20 60
  257.2383 20 60
  261.1727 20 60
  261.1773 31 93
  261.1796 51 153
  261.1819 51 153
  261.1841 31 93
  261.1864 92 276
  261.1887 31 93
  261.191 31 93
  261.1955 41 123
  261.2001 20 60
  275.2323 20 60
  301.2087 41 123
  301.2137 31 93
  301.2161 51 153
  301.2185 51 153
  301.221 41 123
  301.2234 51 153
  301.2259 61 183
  301.2283 20 60
  301.2332 20 60
  301.243 21 63
  304.2357 21 63
  317.203 41 123
  318.2341 21 63
  319.1989 21 63
  319.2064 72 216
  319.209 20 60
  319.2115 103 309
  319.214 114 342
  319.2165 177 531
  319.2191 187 561
  319.2216 219 657
  319.2241 314 942
  319.2266 314 942
  319.2291 281 843
  319.2316 333 999
  319.2342 238 714
  319.2367 228 684
  319.2392 103 309
  319.2417 124 372
  319.2443 103 309
  319.2468 62 186
  319.2493 31 93
  319.2543 31 93
  319.2568 20 60
  319.2644 20 60
  320.2358 20 60
  452.2672 31 93
  452.2702 20 60
  452.2762 31 93
  452.2792 31 93
  452.2822 51 153
  452.2852 51 153
  452.2882 20 60
  452.2912 61 183
  452.2972 20 60
  452.3002 20 60
  498.2519 31 93
  498.2645 41 123
  754.4211 21 63
  754.4288 20 60
  754.4327 20 60
  754.4443 20 60
  754.4521 41 123
  754.4559 124 372
  754.4598 165 495
  754.4637 93 279
  754.4676 41 123
  754.4714 83 249
  754.4753 155 465
  754.4792 196 588
  754.4831 94 282
  754.4869 218 654
  754.4908 229 687
  754.4947 314 942
  754.4986 230 690
  754.5024 272 816
  754.5063 148 444
  754.5102 179 537
  754.5141 242 726
  754.5179 253 759
  754.5219 254 762
  754.5257 190 570
  754.5296 179 537
  754.5334 220 660
  754.5374 148 444
  754.5412 85 255
  754.5451 84 252
  754.549 94 282
  754.5529 114 342
  754.5567 21 63
  754.5606 41 123
  754.5645 31 93
  755.5066 20 60
  755.5105 20 60
  755.557 20 60
//