ACCESSION: MSBNK-RIKEN_IMS-LQA00167
RECORD_TITLE: PC(18:2e/12-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$NAME: PC(18:2e/12-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₂NO₈P
CH$EXACT_MASS: 807.577802
CH$SMILES: CCCCCCCCCCCCC\C=C/C\C=C/OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCCC
CH$IUPAC: InChI=1S/C46H82NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-24-27-31-35-40-52-42-45(43-54-56(50,51)53-41-39-47(3,4)5)55-46(49)38-34-30-26-23-22-25-29-33-37-44(48)36-32-28-13-11-9-7-2/h23-29,32-33,35,37,40,44-45,48H,6-22,30-31,34,36,38-39,41-43H2,1-5H3/b26-23-,27-24-,29-25-,32-28-,37-33+,40-35-
CH$LINK: INCHIKEY OMMCOCHBTHGGMZ-UMIJGGTCSA-N
CH$LINK: PUBCHEM CID:134755664

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$FOCUSED_ION: PRECURSOR_M/Z 866.5916581
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0006-0012100920-4cc4552aaa4a5d21433f
PK$NUM_PEAK: 182
PK$PEAK: m/z int. rel.int.
  163.1093 12 37
  163.1237 12 37
  168.0342 12 37
  168.0488 12 37
  179.0953 12 37
  179.1028 12 37
  179.1047 24 74
  179.1084 12 37
  207.0968 12 37
  207.1049 12 37
  229.1926 12 37
  229.2075 12 37
  257.2216 12 37
  257.2261 12 37
  281.232 12 37
  281.2343 12 37
  281.239 12 37
  281.2414 77 236
  281.2437 36 110
  281.2461 48 147
  281.2484 88 270
  281.2508 36 110
  281.2531 24 74
  281.2555 48 147
  281.2578 12 37
  281.2602 12 37
  281.2766 12 37
  283.2371 12 37
  283.2395 24 74
  283.2489 12 37
  283.256 12 37
  301.2046 12 37
  301.2095 24 74
  301.2119 12 37
  301.2144 24 74
  301.2168 12 37
  301.2217 12 37
  319.2057 12 37
  319.2108 12 37
  319.2133 24 74
  319.2158 36 110
  319.2183 60 184
  319.2208 60 184
  319.2233 60 184
  319.2258 66 202
  319.2283 93 285
  319.2308 66 202
  319.2333 84 257
  319.2358 60 184
  319.2383 12 37
  319.2408 24 74
  319.2433 24 74
  319.2458 24 74
  319.2484 12 37
  319.2809 12 37
  327.2189 12 37
  327.224 12 37
  327.2265 12 37
  327.229 12 37
  327.2316 12 37
  327.2341 12 37
  327.2366 12 37
  327.2417 12 37
  327.2443 36 110
  327.2493 12 37
  343.2339 24 74
  343.2365 12 37
  417.2337 24 74
  417.2395 12 37
  436.9773 12 37
  436.9861 12 37
  472.3097 12 37
  472.3158 12 37
  472.3188 24 74
  472.328 12 37
  472.3341 12 37
  490.3062 12 37
  490.3123 24 74
  490.3217 12 37
  490.3248 24 74
  490.3279 12 37
  490.331 12 37
  490.3341 24 74
  490.3372 48 147
  490.3465 24 74
  490.3496 12 37
  490.3528 12 37
  490.3621 12 37
  492.3393 12 37
  492.3518 12 37
  680.4064 12 37
  680.4174 12 37
  719.4526 12 37
  719.4601 12 37
  720.4611 12 37
  720.5289 12 37
  721.4628 12 37
  721.4704 12 37
  721.4741 12 37
  721.4779 12 37
  721.4892 12 37
  721.493 12 37
  721.5005 12 37
  779.5434 12 37
  779.559 12 37
  784.5323 12 37
  784.5795 12 37
  792.4879 12 37
  792.4957 12 37
  792.4997 12 37
  792.5036 12 37
  792.5115 24 74
  792.5154 36 110
  792.5194 67 205
  792.5234 66 202
  792.5273 99 303
  792.5313 140 429
  792.5352 106 325
  792.5392 172 527
  792.5431 160 490
  792.5471 283 867
  792.551 241 739
  792.5549 326 999
  792.5589 236 723
  792.5629 176 539
  792.5668 148 454
  792.5707 138 423
  792.5747 153 469
  792.5787 99 303
  792.5826 63 193
  792.5865 76 233
  792.5905 48 147
  792.5944 36 110
  792.5984 36 110
  792.6024 12 37
  792.6063 12 37
  792.6221 12 37
  793.9099 12 37
  793.9691 12 37
  799.9121 12 37
  799.9637 12 37
  806.5383 12 37
  806.5503 12 37
  806.5543 12 37
  806.5623 24 74
  806.5662 12 37
  806.5861 12 37
  807.5065 12 37
  807.5106 12 37
  807.5225 12 37
  807.5305 12 37
  819.4792 12 37
  819.5475 12 37
  866.4627 12 37
  866.4875 12 37
  866.4999 12 37
  866.504 12 37
  866.5081 12 37
  866.5205 12 37
  866.5287 24 74
  866.5329 12 37
  866.5411 12 37
  866.5453 12 37
  866.5494 36 110
  866.5535 24 74
  866.5577 12 37
  866.5618 12 37
  866.5659 24 74
  866.5701 12 37
  866.5742 48 147
  866.5783 24 74
  866.5825 36 110
  866.5865 48 147
  866.5907 36 110
  866.5948 60 184
  866.5989 12 37
  866.6031 36 110
  866.6072 24 74
  866.6113 24 74
  866.6237 12 37
  866.6361 24 74
  866.6403 12 37
//