ACCESSION: MSBNK-RIKEN_IMS-LQA00069
RECORD_TITLE: PC(16:0e/5-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$NAME: PC(16:0e/5-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₈₂NO₈P
CH$EXACT_MASS: 783.577802
CH$SMILES: CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(O)\C=C\C=C/C\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38-50-40-43(41-52-54(48,49)51-39-37-45(3,4)5)53-44(47)36-33-35-42(46)34-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,27,29,31,34,42-43,46H,6-14,16,18-20,22,24-26,28,30,32-33,35-41H2,1-5H3/b17-15-,23-21-,29-27-,34-31+
CH$LINK: INCHIKEY WRORLIOCZYCPIJ-JOYAJAPNSA-N
CH$LINK: PUBCHEM CID:134776867

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$FOCUSED_ION: PRECURSOR_M/Z 842.5916581
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-014i-0003100950-325371944dc52e0348aa
PK$NUM_PEAK: 228
PK$PEAK: m/z int. rel.int.
  115.0354 20 32
  115.0384 20 32
  115.0399 41 67
  115.0415 41 67
  115.0445 20 32
  115.046 20 32
  115.0505 31 50
  203.1768 31 50
  203.1788 31 50
  203.1849 41 67
  203.1889 31 50
  222.9936 20 32
  241.0107 20 32
  241.0173 31 50
  241.0195 20 32
  257.2143 20 32
  257.2165 51 83
  257.2188 61 99
  257.221 31 50
  257.2233 61 99
  257.2256 51 83
  257.2278 71 115
  257.2301 61 99
  257.2324 92 149
  257.2346 41 67
  257.2369 20 32
  257.2391 41 67
  257.2437 20 32
  281.2371 20 32
  300.2726 20 32
  301.2024 31 50
  301.2048 31 50
  301.2072 71 115
  301.2097 71 115
  301.2122 61 99
  301.2146 112 182
  301.2171 133 216
  301.2195 82 133
  301.222 61 99
  301.2244 61 99
  301.2268 51 83
  301.2293 51 83
  301.2318 71 115
  301.2464 20 32
  303.2186 31 50
  303.2211 41 67
  303.2235 41 67
  303.226 31 50
  303.2285 51 83
  303.2309 51 83
  303.2333 82 133
  303.2358 41 67
  303.2383 61 99
  303.2432 41 67
  319.21 31 50
  319.2125 51 83
  319.215 51 83
  319.2175 122 198
  319.22 122 198
  319.2226 102 166
  319.2251 92 149
  319.2276 204 331
  319.2301 133 216
  319.2326 71 115
  319.2352 61 99
  319.2377 61 99
  319.2402 102 166
  319.2427 51 83
  319.2452 31 50
  319.2478 20 32
  319.2503 31 50
  377.224 20 32
  377.2295 20 32
  377.2322 20 32
  377.2349 41 67
  377.2377 41 67
  377.2404 82 133
  377.2432 51 83
  377.2459 41 67
  377.2486 20 32
  377.2514 51 83
  377.2541 61 99
  377.2568 51 83
  377.2596 20 32
  377.2623 20 32
  378.2441 20 32
  395.2498 20 32
  431.5781 20 32
  448.3043 20 32
  448.3073 20 32
  448.3163 20 32
  448.3252 20 32
  448.3282 31 50
  448.3312 20 32
  448.3342 20 32
  466.2895 20 32
  466.2986 31 50
  466.3078 41 67
  466.3109 51 83
  466.3139 51 83
  466.3169 102 166
  466.32 51 83
  466.323 71 115
  466.3261 41 67
  466.3291 61 99
  466.3322 112 182
  466.3352 133 216
  466.3383 92 149
  466.3413 92 149
  466.3444 122 198
  466.3474 51 83
  466.3505 31 50
  466.3535 20 32
  466.3566 51 83
  466.3687 20 32
  539.2776 20 32
  539.2907 20 32
  539.2972 51 83
  539.3038 31 50
  539.3169 20 32
  539.3202 20 32
  557.3196 20 32
  723.4758 20 32
  723.5366 21 34
  768.4822 31 50
  768.4901 20 32
  768.494 20 32
  768.4979 41 67
  768.5018 61 99
  768.5057 20 32
  768.5096 52 84
  768.5135 127 206
  768.5175 119 193
  768.5214 194 315
  768.5253 119 193
  768.5292 174 283
  768.5331 313 508
  768.537 242 393
  768.541 445 723
  768.5449 405 658
  768.5488 481 781
  768.5527 415 674
  768.5566 615 999
  768.5605 556 903
  768.5644 478 776
  768.5683 481 781
  768.5722 467 759
  768.5761 454 737
  768.5801 381 619
  768.584 272 442
  768.5879 238 387
  768.5918 248 403
  768.5957 131 213
  768.5996 163 265
  768.6035 65 106
  768.6074 76 123
  768.6113 76 123
  768.6152 54 88
  768.6191 31 50
  768.6231 42 68
  768.627 66 107
  768.6309 31 50
  768.6387 20 32
  769.5348 31 50
  769.5465 31 50
  769.5544 31 50
  769.5661 20 32
  769.57 20 32
  769.5857 20 32
  769.6052 20 32
  782.4858 20 32
  782.4937 20 32
  842.4774 20 32
  842.506 31 50
  842.5101 20 32
  842.5429 31 50
  842.547 41 67
  842.5552 31 50
  842.5593 51 83
  842.5634 20 32
  842.5675 51 83
  842.5716 41 67
  842.5798 41 67
  842.5839 31 50
  842.588 20 32
  842.592 51 83
  842.5961 20 32
  842.6002 61 99
  842.6044 61 99
  842.6085 82 133
  842.6125 51 83
  842.6166 71 115
  842.6207 31 50
  842.6248 20 32
  842.6289 20 32
  842.6371 20 32
  842.6412 20 32
  843.4852 42 68
  843.4893 31 50
  843.4933 41 67
  843.4974 103 167
  843.5015 41 67
  843.5056 147 239
  843.5098 95 154
  843.5139 114 185
  843.5179 221 359
  843.522 169 275
  843.5261 147 239
  843.5302 295 479
  843.5343 369 599
  843.5385 232 377
  843.5425 295 479
  843.5466 285 463
  843.5507 274 445
  843.5548 211 343
  843.5589 231 375
  843.563 232 377
  843.5671 199 323
  843.5712 147 239
  843.5753 116 188
  843.5794 104 169
  843.5835 83 135
  843.5876 114 185
  843.5917 52 84
  843.5958 72 117
  843.5999 31 50
  843.6081 20 32
  843.6122 20 32
//