MassBank Record: MSBNK-RIKEN_IMS-LQA00152
ACCESSION: MSBNK-RIKEN_IMS-LQA00152
RECORD_TITLE: PC(18:1e/17,18-EpETE); 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$NAME: PC(18:1e/17,18-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H82NO8P
CH$EXACT_MASS: 807.577802
CH$SMILES: CCCCCCCCCCCCCCCC\C=C/OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CC
CH$IUPAC: InChI=1S/C46H82NO8P/c1-6-8-9-10-11-12-13-14-15-16-20-23-26-29-32-35-39-51-41-43(42-53-56(49,50)52-40-38-47(3,4)5)54-46(48)37-34-31-28-25-22-19-17-18-21-24-27-30-33-36-45-44(7-2)55-45/h17,19,21,24-25,28,30,33,35,39,43-45H,6-16,18,20,22-23,26-27,29,31-32,34,36-38,40-42H2,1-5H3/b19-17-,24-21-,28-25-,33-30-,39-35-
CH$LINK: INCHIKEY
PFYDNIWLLMUYBY-ZHEXMYISSA-N
CH$LINK: PUBCHEM
CID:134757802
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: splash10-0006-0012100900-3ecffa234fb2af621e13
PK$NUM_PEAK: 250
PK$PEAK: m/z int. rel.int.
78.95946 20 12
97.07031 20 12
109.1076 20 12
161.128 20 12
161.1298 20 12
168.0387 20 12
177.098 20 12
181.12 20 12
201.1606 20 12
207.1379 20 12
215.1644 31 18
215.1665 20 12
215.1685 41 24
215.1706 20 12
215.1768 51 30
215.1789 20 12
215.181 20 12
215.183 20 12
215.1851 31 18
215.1872 31 18
215.1892 20 12
215.1913 20 12
255.1996 61 36
255.2019 61 36
255.2041 51 30
255.2064 82 48
255.2086 82 48
255.2109 71 42
255.2132 102 60
255.2154 102 60
255.2177 71 42
255.2199 51 30
255.2222 41 24
255.2244 51 30
255.2267 20 12
259.1594 51 30
259.1617 41 24
259.1639 82 48
259.1662 92 54
259.1685 71 42
259.1708 82 48
259.173 102 60
259.1753 51 30
259.1776 41 24
259.1798 71 42
259.1821 31 18
259.1889 20 12
259.1912 20 12
261.1781 20 12
261.1872 20 12
273.2144 20 12
273.2167 41 24
273.219 31 18
273.2214 41 24
273.226 51 30
273.2284 20 12
273.2307 20 12
273.233 61 36
281.1872 20 12
281.2369 31 18
281.244 31 18
281.2487 31 18
281.2511 31 18
299.1829 20 12
299.1878 20 12
299.1902 102 60
299.1927 51 30
299.1951 61 36
299.1976 61 36
299.2 102 60
299.2025 102 60
299.2049 102 60
299.2073 61 36
299.2098 61 36
299.2122 92 54
299.2147 61 36
299.2171 20 12
299.2195 20 12
299.222 20 12
304.756 21 12
316.227 21 12
316.2345 21 12
316.247 21 12
317.0455 21 12
317.1887 64 38
317.1912 43 25
317.1937 96 56
317.1962 147 86
317.1987 183 107
317.2013 288 169
317.2038 461 271
317.2063 397 233
317.2088 381 224
317.2113 470 276
317.2138 618 363
317.2163 385 226
317.2188 361 212
317.2213 330 194
317.2238 234 137
317.2264 106 62
317.2289 170 100
317.2314 75 44
317.2339 86 50
317.2364 63 37
317.239 32 19
317.2415 21 12
317.244 11 6
317.249 20 12
318.2249 11 6
403.2561 20 12
403.259 20 12
403.2646 31 18
432.9329 20 12
474.3119 20 12
474.315 20 12
474.3211 61 36
474.3242 20 12
474.3273 61 36
474.3304 41 24
474.3334 92 54
474.3365 41 24
474.3396 71 42
474.3427 51 30
474.3457 51 30
474.3488 61 36
474.3519 61 36
474.358 41 24
474.5209 21 12
490.8038 21 12
492.3053 21 12
492.3085 20 12
492.3116 41 24
492.3147 51 30
492.3179 82 48
492.321 93 55
492.3241 134 79
492.3272 94 55
492.3304 93 55
492.3335 258 151
492.3366 332 195
492.3398 278 163
492.3429 290 170
492.346 227 133
492.3492 125 73
492.3523 155 91
492.3554 206 121
492.3586 196 115
492.3617 155 91
492.3648 123 72
492.368 72 42
492.3711 20 12
492.3742 41 24
492.3773 41 24
492.3805 61 36
492.3867 20 12
492.393 20 12
495.262 20 12
721.4418 20 12
790.0332 41 24
790.0689 31 18
790.0887 20 12
792.4741 31 18
792.4821 41 24
792.4979 88 52
792.502 78 46
792.5059 124 73
792.5099 90 53
792.5139 241 141
792.5178 197 116
792.5218 342 201
792.5258 499 293
792.5297 623 366
792.5337 674 396
792.5377 999 586
792.5416 1039 610
792.5456 997 585
792.5496 1109 651
792.5536 1702 999
792.5576 1326 778
792.5615 1514 889
792.5655 1301 764
792.5695 1470 863
792.5734 1262 741
792.5774 1145 672
792.5814 1089 639
792.5853 890 522
792.5893 834 490
792.5933 608 357
792.5973 496 291
792.6013 411 241
792.6052 192 113
792.6092 264 155
792.6132 108 63
792.6171 49 29
792.6211 98 58
792.6251 24 14
792.629 48 28
792.633 49 29
792.637 12 7
792.6688 12 7
792.6767 20 12
793.217 12 7
793.539 20 12
793.543 41 24
793.5509 20 12
793.5588 31 18
793.5668 31 18
793.5787 20 12
793.5827 31 18
793.5906 41 24
807.4792 20 12
807.4913 31 18
807.5073 31 18
807.5153 20 12
807.5353 20 12
807.5514 20 12
807.5594 20 12
866.517 20 12
866.5253 41 24
866.5295 31 18
866.5378 31 18
866.5419 31 18
866.5461 61 36
866.5502 61 36
866.5544 31 18
866.5586 82 48
866.5627 51 30
866.5669 61 36
866.571 61 36
866.5752 122 72
866.5793 71 42
866.5835 51 30
866.5876 92 54
866.5918 133 78
866.5959 133 78
866.6001 143 84
866.6042 71 42
866.6084 133 78
866.6125 122 72
866.6167 92 54
866.6208 51 30
866.625 71 42
866.6292 153 90
866.6334 102 60
866.6375 61 36
866.6417 71 42
866.6458 20 12
866.65 20 12
866.6583 20 12
866.6666 20 12
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