MassBank Record: MSBNK-RIKEN_IMS-LQA00155
ACCESSION: MSBNK-RIKEN_IMS-LQA00155
RECORD_TITLE: PC(18:1e/8,9-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$NAME: PC(18:1e/8,9-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H82NO8P
CH$EXACT_MASS: 807.577802
CH$SMILES: CCCCCCCCCCCCCCCC\C=C/OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-24-26-30-34-39-51-41-43(42-53-56(49,50)52-40-38-47(3,4)5)54-46(48)37-33-29-28-32-36-45-44(55-45)35-31-27-25-23-15-13-11-9-7-2/h9,11,15,23,27-28,31-32,34,39,43-45H,6-8,10,12-14,16-22,24-26,29-30,33,35-38,40-42H2,1-5H3/b11-9-,23-15-,31-27-,32-28-,39-34-
CH$LINK: INCHIKEY
RGSCEUQDUHPAFU-MZUQPJRQSA-N
CH$LINK: PUBCHEM
CID:134763687
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: splash10-0006-0001100900-2235d3ca10e85eb69cf9
PK$NUM_PEAK: 275
PK$PEAK: m/z int. rel.int.
78.96112 20 11
121.1024 20 11
121.1039 20 11
123.0761 20 11
123.0808 20 11
123.0824 51 29
123.0839 31 17
123.0855 20 11
127.073 41 23
127.0762 31 17
127.0778 61 34
149.13 20 11
149.1317 31 17
149.1335 41 23
149.1352 20 11
149.1369 20 11
149.1386 31 17
149.1404 20 11
149.1438 20 11
155.067 20 11
155.0688 20 11
155.0706 51 29
155.0723 61 34
155.0741 41 23
155.0758 20 11
155.0776 20 11
155.0829 20 11
161.1271 20 11
161.1289 20 11
161.1343 31 17
163.1537 20 11
167.0644 20 11
167.0662 71 40
167.068 31 17
167.0698 82 46
167.0717 20 11
167.0735 41 23
167.0771 20 11
167.0808 20 11
168.047 20 11
168.0781 20 11
168.0817 20 11
177.1196 20 11
177.1328 20 11
177.1384 20 11
190.1403 20 11
201.1657 20 11
201.1697 20 11
201.1717 20 11
219.1724 20 11
219.1765 20 11
219.1828 20 11
255.1966 31 17
255.2033 51 29
255.2056 41 23
255.2078 92 52
255.2101 71 40
255.2123 61 34
255.2146 51 29
255.2168 51 29
255.2191 61 34
255.2214 51 29
255.2259 20 11
255.2281 20 11
255.2326 20 11
255.2371 41 23
273.2159 31 17
273.2182 51 29
273.2206 20 11
273.2252 31 17
273.2322 20 11
273.2369 20 11
273.2439 20 11
289.2092 20 11
299.1846 20 11
299.1895 20 11
299.1919 41 23
299.1944 31 17
299.1968 61 34
299.1992 122 69
299.2017 71 40
299.2041 71 40
299.2066 61 34
299.209 61 34
299.2115 92 52
299.2139 31 17
299.2163 20 11
299.2188 31 17
299.2212 20 11
301.2162 31 17
305.2628 21 12
314.6425 21 12
316.2112 21 12
316.2238 21 12
316.7584 21 12
317.1804 21 12
317.183 11 6
317.1855 20 11
317.188 42 24
317.1905 42 24
317.193 52 29
317.1955 199 112
317.198 220 124
317.2005 317 179
317.2031 352 198
317.2056 254 143
317.2081 532 300
317.2106 446 251
317.2131 565 318
317.2156 468 264
317.2181 317 179
317.2206 319 180
317.2231 297 167
317.2257 255 144
317.2282 95 53
317.2307 64 36
317.2332 64 36
317.2357 53 30
317.2382 64 36
317.2408 32 18
317.2458 11 6
317.4669 11 6
318.3299 11 6
403.2386 20 11
403.2443 20 11
403.2471 20 11
403.2585 31 17
403.2641 31 17
403.2669 41 23
403.2698 20 11
474.3085 20 11
474.3116 20 11
474.3239 41 23
474.327 71 40
474.33 153 86
474.3331 82 46
474.3362 51 29
474.3393 31 17
474.3423 102 57
474.3454 112 63
474.3485 41 23
474.3515 61 34
474.3546 41 23
474.3577 31 17
474.3607 20 11
475.3231 20 11
476.3758 21 12
490.8035 21 12
490.8066 21 12
492.3082 31 17
492.3145 41 23
492.3176 31 17
492.3207 83 47
492.3239 145 82
492.327 126 71
492.3301 135 76
492.3332 115 65
492.3364 137 77
492.3395 126 71
492.3426 272 153
492.3458 231 130
492.3489 262 148
492.352 284 160
492.3551 314 177
492.3583 262 148
492.3614 221 124
492.3645 177 100
492.3677 94 53
492.3708 105 59
492.3739 94 53
492.3771 72 41
492.3802 31 17
492.3833 31 17
492.6996 11 6
519.9764 11 6
721.4839 20 11
790.0616 20 11
792.4708 20 11
792.4748 20 11
792.4827 20 11
792.4867 21 12
792.4907 11 6
792.4947 22 12
792.4987 56 32
792.5026 56 32
792.5066 78 44
792.5106 78 44
792.5145 111 63
792.5185 218 123
792.5225 446 251
792.5264 711 400
792.5304 631 355
792.5344 662 373
792.5383 923 520
792.5424 965 543
792.5463 1367 770
792.5503 1278 720
792.5543 1399 788
792.5582 1541 868
792.5622 1533 863
792.5662 1707 961
792.5701 1774 999
792.5741 1475 831
792.5781 1251 704
792.582 1439 810
792.586 1016 572
792.59 957 539
792.594 793 447
792.598 690 389
792.6019 431 243
792.6059 359 202
792.6099 209 118
792.6138 208 117
792.6178 138 78
792.6218 47 26
792.6257 95 53
792.6297 13 7
792.6337 22 12
792.6376 23 13
792.6417 23 13
792.6456 12 7
792.6536 26 15
792.6655 20 11
792.7489 13 7
793.4761 20 11
793.5158 31 17
793.5277 20 11
793.5397 20 11
793.5476 20 11
793.5516 20 11
793.5555 31 17
793.5596 41 23
793.5635 41 23
793.5675 34 19
793.5715 71 40
793.5754 31 17
793.5794 41 23
793.5873 41 23
793.5953 41 23
807.492 20 11
807.5 20 11
807.504 20 11
807.512 20 11
807.5281 20 11
807.5762 20 11
866.5388 41 23
866.5471 20 11
866.5595 51 29
866.5637 20 11
866.5678 92 52
866.572 102 57
866.5761 61 34
866.5803 82 46
866.5844 112 63
866.5886 61 34
866.5928 133 75
866.5969 133 75
866.6011 194 109
866.6052 112 63
866.6094 31 17
866.6135 194 109
866.6177 112 63
866.6218 112 63
866.626 31 17
866.6301 71 40
866.6343 82 46
866.6384 41 23
866.6426 51 29
866.6592 20 11
866.6633 20 11
866.6675 20 11
867.4943 31 17
867.5109 20 11
867.5733 31 17
867.5816 20 11
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