ACCESSION: MSBNK-RIKEN_IMS-LQA00060
RECORD_TITLE: PC(16:0e/15-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$NAME: PC(16:0e/15-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₈₂NO₈P
CH$EXACT_MASS: 783.577802
CH$SMILES: CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCCC
CH$IUPAC: InChI=1S/C44H82NO8P/c1-6-8-10-11-12-13-14-15-16-20-23-26-29-33-38-50-40-43(41-52-54(48,49)51-39-37-45(3,4)5)53-44(47)36-32-28-25-22-19-17-18-21-24-27-31-35-42(46)34-30-9-7-2/h17-18,22,24-25,27,31,35,42-43,46H,6-16,19-21,23,26,28-30,32-34,36-41H2,1-5H3/b18-17-,25-22-,27-24-,35-31+
CH$LINK: INCHIKEY QZDFJRZZGKPADY-KNYYQINSSA-N
CH$LINK: PUBCHEM CID:134762850

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$SPLASH: splash10-014i-0002100900-e6bb9c1e6a5fcf03b8a3
PK$NUM_PEAK: 300
PK$PEAK: m/z int. rel.int.
  113.0983 20 12
  121.093 20 12
  121.0962 20 12
  121.1008 20 12
  121.1101 20 12
  167.1079 20 12
  168.0467 20 12
  175.14 20 12
  175.1419 41 25
  175.1438 31 19
  175.1456 61 37
  175.1475 71 43
  175.1494 31 19
  175.1512 61 37
  175.1531 61 37
  175.155 20 12
  175.1568 20 12
  175.1606 20 12
  175.1624 20 12
  203.1775 20 12
  203.1815 20 12
  205.125 20 12
  219.1154 20 12
  219.1238 20 12
  219.1259 31 19
  219.128 61 37
  219.1301 51 31
  219.1322 71 43
  219.1342 92 56
  219.1363 173 104
  219.1384 102 62
  219.1405 214 129
  219.1426 112 68
  219.1447 51 31
  219.1468 61 37
  219.1489 61 37
  219.151 51 31
  219.153 41 25
  219.1551 20 12
  219.1572 20 12
  224.0638 20 12
  257.2103 31 19
  257.2126 51 31
  257.2149 61 37
  257.2171 41 25
  257.2194 82 50
  257.2216 92 56
  257.2239 112 68
  257.2262 122 74
  257.2285 112 68
  257.2307 112 68
  257.233 61 37
  257.2352 92 56
  257.2375 20 12
  257.2397 41 25
  257.2466 20 12
  275.2385 31 19
  275.2408 20 12
  275.2455 41 25
  275.2596 20 12
  281.2471 20 12
  301.1931 20 12
  301.1955 71 43
  301.198 20 12
  301.2029 102 62
  301.2053 112 68
  301.2078 133 80
  301.2102 112 68
  301.2126 163 98
  301.2151 184 111
  301.2176 286 173
  301.22 255 154
  301.2225 173 104
  301.2249 194 117
  301.2274 163 98
  301.2298 102 62
  301.2323 82 50
  301.2347 41 25
  301.2445 21 13
  305.247 20 12
  305.2495 20 12
  305.252 31 19
  305.2667 21 13
  311.6552 21 13
  318.228 21 13
  318.4697 21 13
  319.2003 31 19
  319.2029 105 63
  319.2054 21 13
  319.2079 222 134
  319.2104 182 110
  319.213 225 136
  319.2155 223 135
  319.218 310 187
  319.2205 351 212
  319.223 459 277
  319.2255 417 252
  319.2281 533 322
  319.2306 584 353
  319.2331 509 307
  319.2356 297 179
  319.2382 330 199
  319.2407 128 77
  319.2432 128 77
  319.2457 106 64
  319.2482 86 52
  319.2508 75 45
  319.2533 11 7
  319.2558 11 7
  319.2583 22 13
  319.276 11 7
  319.286 11 7
  320.217 11 7
  320.2297 21 13
  320.2398 31 19
  320.4216 11 7
  327.2287 31 19
  327.2338 31 19
  327.2415 31 19
  377.2297 31 19
  377.2325 20 12
  377.238 20 12
  377.2407 31 19
  377.2517 31 19
  377.2571 31 19
  377.2599 20 12
  377.2626 31 19
  377.2654 20 12
  395.236 20 12
  448.3014 20 12
  448.3044 31 19
  448.3074 31 19
  448.3104 51 31
  448.3134 51 31
  448.3163 31 19
  448.3193 61 37
  448.3223 82 50
  448.3253 61 37
  448.3283 20 12
  448.3313 20 12
  448.3343 31 19
  448.3402 20 12
  448.3462 31 19
  448.3492 20 12
  464.8526 21 13
  466.2896 20 12
  466.2987 41 25
  466.3048 61 37
  466.3078 154 93
  466.3109 51 31
  466.3139 133 80
  466.317 217 131
  466.32 248 150
  466.3231 216 130
  466.3261 216 130
  466.3292 195 118
  466.3322 288 174
  466.3352 124 75
  466.3383 195 118
  466.3413 113 68
  466.3444 102 62
  466.3474 92 56
  466.3505 102 62
  466.3535 61 37
  466.3566 31 19
  466.3596 51 31
  466.3688 31 19
  467.3321 20 12
  697.4508 31 19
  697.4545 20 12
  697.462 41 25
  697.4732 31 19
  697.4769 31 19
  697.4807 31 19
  697.4844 20 12
  697.4881 20 12
  697.4918 41 25
  697.4955 41 25
  697.4993 51 31
  697.503 31 19
  723.4825 20 12
  723.4863 20 12
  723.4976 20 12
  723.5052 31 19
  723.509 31 19
  724.4847 31 19
  766.1244 20 12
  768.4655 22 13
  768.4733 21 13
  768.485 22 13
  768.489 45 27
  768.4929 11 7
  768.4968 76 46
  768.5007 56 34
  768.5046 55 33
  768.5085 221 133
  768.5125 197 119
  768.5164 316 191
  768.5203 569 344
  768.5242 551 333
  768.5281 678 410
  768.532 683 413
  768.5359 1094 661
  768.5398 1151 695
  768.5437 1332 805
  768.5477 1555 939
  768.5516 1234 745
  768.5555 1654 999
  768.5594 1633 986
  768.5633 1598 965
  768.5672 1559 942
  768.5711 1472 889
  768.575 1431 864
  768.5789 1221 737
  768.5828 1137 687
  768.5867 987 596
  768.5906 738 446
  768.5945 529 320
  768.5985 378 228
  768.6024 222 134
  768.6063 293 177
  768.6102 147 89
  768.6141 243 147
  768.618 62 37
  768.6219 111 67
  768.6259 85 51
  768.6298 25 15
  768.6337 25 15
  768.6376 20 12
  768.6415 47 28
  768.6533 12 7
  769.3419 13 8
  769.5063 20 12
  769.5219 20 12
  769.5337 20 12
  769.5376 20 12
  769.5454 31 19
  769.5532 31 19
  769.5571 31 19
  769.5611 41 25
  769.565 31 19
  769.5689 51 31
  769.5728 61 37
  769.5767 31 19
  769.5806 41 25
  769.5845 20 12
  769.5884 31 19
  769.5924 20 12
  769.6002 20 12
  782.5675 20 12
  782.6188 20 12
  783.5072 20 12
  783.5112 20 12
  783.5151 20 12
  783.5269 20 12
  783.5388 20 12
  783.5665 20 12
  842.4678 20 12
  842.5169 20 12
  842.5251 20 12
  842.5292 31 19
  842.5333 31 19
  842.5374 31 19
  842.5415 20 12
  842.5497 41 25
  842.5538 31 19
  842.5579 31 19
  842.562 20 12
  842.566 61 37
  842.5702 92 56
  842.5743 71 43
  842.5784 71 43
  842.5825 92 56
  842.5865 163 98
  842.5906 102 62
  842.5947 122 74
  842.5988 92 56
  842.6029 102 62
  842.607 163 98
  842.6111 133 80
  842.6152 71 43
  842.6193 102 62
  842.6234 102 62
  842.6275 51 31
  842.6316 31 19
  842.6357 41 25
  842.6398 41 25
  842.6439 31 19
  842.6479 20 12
  842.6562 41 25
  842.6603 31 19
  843.5083 20 12
  843.5124 20 12
  843.5206 20 12
  843.537 20 12
  843.5411 31 19
  843.5493 20 12
  843.5534 31 19
  843.5616 20 12
  843.5698 31 19
//