ACCESSION: MSBNK-RIKEN_IMS-LQA00318
RECORD_TITLE: PI(16:0/5,6-EET); 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$NAME: PI(16:0/5,6-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₅H₇₉O₁₄P
CH$EXACT_MASS: 874.520747
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC1OC1C\C=C/C\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C45H79O14P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-38(46)55-33-35(34-56-60(53,54)59-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)32-28-30-37-36(58-37)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,35-37,40-45,48-52H,3-11,13,15-17,19,21-23,25,27-34H2,1-2H3,(H,53,54)/b14-12-,20-18-,26-24-
CH$LINK: INCHIKEY YUCRNFKCIQHUGC-CUCNVNPDSA-N
CH$LINK: PUBCHEM CID:134782627

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$FOCUSED_ION: PRECURSOR_M/Z 873.5134677
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0010000090-f40fa52be379ae958eb7
PK$NUM_PEAK: 203
PK$PEAK: m/z int. rel.int.
  101.02 7 24
  152.9875 7 24
  152.991 7 24
  152.9945 7 24
  152.9997 14 48
  153.0014 10 34
  191.1795 7 24
  222.9914 7 24
  222.9935 7 24
  223.002 7 24
  223.0125 7 24
  240.9975 10 34
  240.9997 7 24
  241.0019 7 24
  241.0063 17 59
  241.0084 37 127
  241.0106 27 93
  241.0128 17 59
  241.015 17 59
  241.0172 20 69
  241.0216 7 24
  241.0303 7 24
  253.202 7 24
  253.2087 7 24
  253.211 7 24
  253.2132 7 24
  253.2155 10 34
  253.2177 7 24
  253.22 7 24
  253.2267 7 24
  254.2178 7 24
  255.2199 10 34
  255.2222 10 34
  255.2244 10 34
  255.2267 14 48
  255.2289 17 59
  255.2312 37 127
  255.2335 14 48
  255.2357 14 48
  255.238 7 24
  255.2402 7 24
  255.2425 17 59
  255.247 7 24
  259.0209 7 24
  259.03 7 24
  281.237 7 24
  281.2393 7 24
  281.2417 7 24
  281.2465 7 24
  281.2512 7 24
  283.2566 7 24
  293.1925 7 24
  293.2021 10 34
  293.2046 14 48
  293.207 7 24
  293.2094 7 24
  293.2118 14 48
  293.2142 17 59
  293.2166 14 48
  293.2191 10 34
  293.2215 7 24
  293.2239 10 34
  293.2287 7 24
  297.0343 7 24
  297.0465 7 24
  315.0464 14 48
  315.0489 10 34
  319.2074 7 24
  319.2099 7 24
  319.2149 7 24
  319.2174 17 59
  319.22 14 48
  319.2225 17 59
  319.225 20 69
  319.2275 20 69
  319.2301 20 69
  319.2326 27 93
  319.2351 10 34
  319.2376 17 59
  327.2231 7 24
  327.2307 7 24
  327.2409 7 24
  327.2461 7 24
  338.2383 7 24
  391.229 7 24
  455.2078 7 24
  455.2108 10 34
  455.2168 24 83
  455.2198 14 48
  455.2228 10 34
  455.2259 14 48
  455.2289 10 34
  455.2349 14 48
  455.2379 7 24
  455.2409 7 24
  455.2529 7 24
  473.2252 7 24
  553.2565 14 48
  553.273 7 24
  553.2996 7 24
  571.2792 7 24
  597.2765 7 24
  597.2868 7 24
  597.2903 7 24
  597.3144 7 24
  597.3213 7 24
  617.2372 7 24
  617.2407 7 24
  617.2477 17 59
  617.2512 10 34
  617.2548 7 24
  617.2582 24 83
  617.2653 20 69
  617.2688 14 48
  617.2723 14 48
  617.2758 17 59
  617.2793 14 48
  617.2828 14 48
  617.2898 10 34
  617.2933 7 24
  617.3003 10 34
  617.3038 7 24
  617.3073 7 24
  617.3109 7 24
  791.4827 7 24
  791.4866 14 48
  791.4906 10 34
  791.4946 10 34
  791.4985 14 48
  791.5025 10 34
  791.5065 7 24
  791.5105 7 24
  791.5145 7 24
  791.5184 17 59
  799.5015 7 24
  799.5055 7 24
  799.5095 7 24
  799.5214 7 24
  799.5334 14 48
  799.5374 10 34
  799.5414 14 48
  799.5453 10 34
  799.5533 14 48
  799.5573 7 24
  799.5613 10 34
  799.5653 7 24
  799.5813 7 24
  799.6611 7 24
  873.381 7 24
  873.4227 14 48
  873.4352 7 24
  873.4394 7 24
  873.4435 14 48
  873.4478 17 59
  873.4519 14 48
  873.4561 27 93
  873.4603 37 127
  873.4644 62 214
  873.4686 90 310
  873.4728 97 334
  873.4769 87 300
  873.4811 104 358
  873.4853 125 431
  873.4894 125 431
  873.4936 216 744
  873.4978 234 806
  873.502 228 785
  873.5061 270 930
  873.5103 217 748
  873.5145 280 965
  873.5186 284 978
  873.5228 251 865
  873.527 290 999
  873.5311 196 675
  873.5353 192 661
  873.5395 220 758
  873.5436 182 627
  873.5479 202 696
  873.552 128 441
  873.5562 121 417
  873.5604 87 300
  873.5645 83 286
  873.5687 72 248
  873.5729 48 165
  873.577 34 117
  873.5812 34 117
  873.5854 31 107
  873.5895 31 107
  873.5937 17 59
  873.5979 10 34
  873.6021 7 24
  873.6229 7 24
  873.7021 7 24
  874.3737 7 24
  874.5031 7 24
  874.5198 14 48
  874.5239 10 34
  874.5281 7 24
  874.5323 7 24
  874.5406 7 24
  874.5448 7 24
  874.5991 7 24
  881.8077 7 24
//