ACCESSION: MSBNK-RIKEN_IMS-LQA00102
RECORD_TITLE: PC(16:1e/17-HDoHE); 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$NAME: PC(16:1e/17-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₀NO₈P
CH$EXACT_MASS: 805.562152
CH$SMILES: CCCCCCCCCCCCCC\C=C/OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C=C\C(O)C\C=C/CC
CH$IUPAC: InChI=1S/C46H80NO8P/c1-6-8-10-11-12-13-14-15-19-22-25-28-31-35-40-52-42-45(43-54-56(50,51)53-41-39-47(3,4)5)55-46(49)38-34-30-27-24-21-18-16-17-20-23-26-29-33-37-44(48)36-32-9-7-2/h9,17-18,20-21,26-27,29-30,32-33,35,37,40,44-45,48H,6-8,10-16,19,22-25,28,31,34,36,38-39,41-43H2,1-5H3/b20-17-,21-18-,29-26-,30-27-,32-9-,37-33-,40-35-
CH$LINK: INCHIKEY YRLJTNIHJWGEKJ-FSSYNVJQSA-N
CH$LINK: PUBCHEM CID:134782361

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$FOCUSED_ION: PRECURSOR_M/Z 864.576008
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0006-0001100910-d06ca53706c1aa3c0cea
PK$NUM_PEAK: 206
PK$PEAK: m/z int. rel.int.
  117.0131 12 22
  117.0253 12 22
  119.0871 12 22
  119.0886 12 22
  201.1507 12 22
  201.1586 24 43
  201.1606 36 65
  201.1646 12 22
  201.1666 24 43
  201.1726 12 22
  201.1805 12 22
  229.1533 12 22
  229.1618 24 43
  245.1402 24 43
  245.1446 12 22
  245.1468 12 22
  245.149 12 22
  245.1534 36 65
  245.1556 12 22
  245.1578 12 22
  245.1688 12 22
  274.1513 24 43
  281.2164 12 22
  281.2188 24 43
  281.2211 36 65
  281.2234 48 86
  281.2258 12 22
  281.2305 12 22
  281.2328 36 65
  281.2352 24 43
  299.2371 12 22
  299.2468 12 22
  305.2474 12 22
  305.2499 12 22
  305.2572 12 22
  325.2033 12 22
  325.2058 12 22
  325.2083 12 22
  325.2109 12 22
  325.2134 24 43
  325.2159 12 22
  325.2184 12 22
  325.221 24 43
  325.226 12 22
  325.2336 12 22
  343.206 24 43
  343.2086 36 65
  343.2112 12 22
  343.2138 12 22
  343.2164 60 108
  343.219 48 86
  343.2216 68 122
  343.2242 79 142
  343.2268 62 111
  343.2294 66 119
  343.232 88 158
  343.2346 24 43
  343.2372 48 86
  343.2398 24 43
  343.2424 24 43
  343.245 12 22
  343.2476 12 22
  357.2344 12 22
  357.2423 12 22
  375.2159 24 43
  375.2241 12 22
  436.9162 12 22
  436.9191 12 22
  444.1134 12 22
  444.1311 12 22
  446.2914 24 43
  446.2944 24 43
  446.3063 12 22
  446.3092 48 86
  446.3152 12 22
  464.2792 12 22
  464.2853 12 22
  464.2944 12 22
  464.2974 12 22
  464.3004 70 126
  464.3065 70 126
  464.3095 48 86
  464.3125 48 86
  464.3155 48 86
  464.3185 48 86
  464.3216 36 65
  464.3246 12 22
  464.3276 12 22
  464.3306 12 22
  464.3336 12 22
  464.3367 12 22
  464.3397 12 22
  466.3062 12 22
  466.3274 12 22
  466.3335 12 22
  677.3727 12 22
  677.3873 12 22
  719.4481 12 22
  719.4556 24 43
  719.4594 12 22
  719.4706 12 22
  719.4781 12 22
  719.4819 12 22
  728.4672 12 22
  728.4709 12 22
  746.4823 12 22
  746.5014 12 22
  746.5206 12 22
  761.049 12 22
  761.0566 12 22
  763.4768 12 22
  763.4923 12 22
  777.4604 12 22
  777.4839 12 22
  782.5056 12 22
  782.5173 12 22
  782.5291 12 22
  782.5448 12 22
  782.5526 12 22
  782.5684 12 22
  788.0039 12 22
  788.0118 12 22
  788.0354 12 22
  788.0433 12 22
  790.4665 12 22
  790.4862 24 43
  790.4902 12 22
  790.4941 35 63
  790.498 59 106
  790.502 59 106
  790.5059 174 313
  790.5099 146 262
  790.5139 155 278
  790.5178 124 223
  790.5217 352 632
  790.5256 253 455
  790.5296 313 562
  790.5336 347 623
  790.5375 556 999
  790.5414 290 521
  790.5454 442 794
  790.5493 372 668
  790.5533 220 395
  790.5572 277 498
  790.5612 167 300
  790.5651 161 289
  790.569 130 234
  790.573 87 156
  790.5769 78 140
  790.5809 35 63
  790.5848 47 84
  790.5887 24 43
  790.6006 24 43
  790.6203 12 22
  792.5381 12 22
  792.5578 12 22
  796.5151 12 22
  796.5389 12 22
  802.5431 24 43
  804.527 12 22
  804.5309 12 22
  804.5349 24 43
  804.5389 12 22
  804.5429 12 22
  804.5469 24 43
  804.5508 12 22
  804.5548 12 22
  804.5588 12 22
  804.5627 12 22
  805.486 24 43
  805.494 12 22
  805.4979 12 22
  805.5019 12 22
  805.5059 12 22
  805.5099 12 22
  805.5218 12 22
  805.5298 12 22
  805.5338 12 22
  864.4601 12 22
  864.4931 12 22
  864.4973 24 43
  864.5013 12 22
  864.5178 36 65
  864.522 12 22
  864.5261 12 22
  864.5302 12 22
  864.5344 36 65
  864.5385 24 43
  864.5467 24 43
  864.5508 48 86
  864.5549 24 43
  864.5591 24 43
  864.5632 24 43
  864.5673 12 22
  864.5715 60 108
  864.5756 24 43
  864.5797 68 122
  864.5838 48 86
  864.588 48 86
  864.5921 48 86
  864.5962 36 65
  864.6003 12 22
  864.6044 12 22
  864.6086 12 22
  864.6127 24 43
  864.6168 12 22
//