MassBank Record: MSBNK-RIKEN_IMS-LQA00120
ACCESSION: MSBNK-RIKEN_IMS-LQA00120
RECORD_TITLE: PC(18:0/8,9-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$NAME: PC(18:0/8,9-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H82NO9P
CH$EXACT_MASS: 823.572717
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H82NO9P/c1-6-8-10-12-14-16-17-18-19-20-21-23-25-27-32-36-45(48)52-40-42(41-54-57(50,51)53-39-38-47(3,4)5)55-46(49)37-33-29-28-31-35-44-43(56-44)34-30-26-24-22-15-13-11-9-7-2/h9,11,15,22,26,28,30-31,42-44H,6-8,10,12-14,16-21,23-25,27,29,32-41H2,1-5H3/b11-9-,22-15-,30-26-,31-28-
CH$LINK: INCHIKEY
HTMVASDTOCJREM-NPICBBEQSA-N
CH$LINK: PUBCHEM
CID:134736527
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 882.5865727
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-0a4i-0011000090-e3427c7b7af950b7663b
PK$NUM_PEAK: 438
PK$PEAK: m/z int. rel.int.
95.08192 12 4
95.08466 12 4
95.08603 12 4
95.0874 12 4
121.0637 12 4
121.0652 12 4
121.0667 12 4
121.0961 12 4
121.1069 12 4
123.075 12 4
123.0781 36 13
123.0828 12 4
127.0699 12 4
127.0715 12 4
127.0747 12 4
127.0762 12 4
127.0778 12 4
127.0794 36 13
133.0937 12 4
133.105 12 4
133.1067 12 4
135.075 12 4
135.0832 12 4
135.1093 12 4
135.1142 12 4
135.1207 24 9
139.0684 12 4
139.075 12 4
139.0783 12 4
139.0866 12 4
149.123 12 4
149.1247 12 4
149.1264 24 9
149.1281 48 17
149.1298 36 13
149.1315 12 4
149.1332 60 22
149.135 36 13
149.1367 12 4
149.1384 36 13
149.1435 12 4
149.1452 12 4
155.0624 60 22
155.0641 24 9
155.0659 48 17
155.0676 36 13
155.0694 60 22
155.0711 60 22
155.0729 12 4
155.0746 12 4
155.0764 24 9
155.0799 12 4
161.1285 12 4
161.1303 12 4
161.1321 24 9
161.1339 24 9
161.1356 24 9
161.1374 36 13
161.141 12 4
163.1465 24 9
163.1483 12 4
163.1555 12 4
166.5445 12 4
166.5481 12 4
167.0589 12 4
167.0625 36 13
167.0644 12 4
167.0662 48 17
167.068 36 13
167.0698 12 4
167.0716 36 13
167.0734 48 17
167.0752 24 9
167.0825 12 4
167.0879 12 4
168.0374 12 4
168.0393 24 9
168.0411 24 9
168.0429 36 13
168.0447 12 4
168.0465 24 9
168.0502 12 4
168.0775 12 4
171.0929 12 4
171.0947 12 4
177.122 12 4
177.1257 12 4
177.1276 36 13
177.1295 12 4
177.1351 12 4
177.1369 12 4
177.1687 12 4
179.1005 12 4
183.0904 12 4
183.098 12 4
183.1018 12 4
183.1037 12 4
190.1273 24 9
190.1292 24 9
190.1311 12 4
190.1331 12 4
190.135 36 13
190.1369 12 4
190.1389 12 4
190.1485 12 4
198.3364 12 4
198.3403 12 4
201.1551 12 4
201.161 60 22
201.165 12 4
201.177 12 4
206.0521 12 4
206.0601 12 4
206.0642 12 4
212.9295 12 4
212.9642 12 4
219.1716 24 9
219.1799 12 4
224.0614 24 9
224.0635 24 9
224.0656 36 13
224.0677 24 9
224.0698 12 4
241.0058 12 4
241.008 12 4
241.0102 12 4
242.0783 12 4
242.087 12 4
255.196 12 4
255.2005 48 17
255.2027 24 9
255.205 48 17
255.2072 60 22
255.2094 36 13
255.2117 95 35
255.2139 69 25
255.2162 24 9
255.2206 12 4
273.2076 12 4
273.2123 12 4
273.2146 12 4
273.2169 12 4
273.2216 12 4
273.2239 24 9
273.2262 24 9
273.2308 12 4
273.2424 24 9
279.2308 12 4
279.2355 12 4
283.2103 12 4
283.2434 12 4
283.2458 24 9
283.2481 70 25
283.2505 101 37
283.2528 143 52
283.2552 260 95
283.2575 237 86
283.2599 206 75
283.2623 229 83
283.2646 274 100
283.267 220 80
283.2693 201 73
283.2717 169 61
283.2741 254 92
283.2764 59 21
283.2788 36 13
283.2812 36 13
283.2835 12 4
299.182 24 9
299.1868 24 9
299.1893 24 9
299.1917 48 17
299.1941 48 17
299.1966 63 23
299.199 97 35
299.2014 60 22
299.2038 60 22
299.2062 24 9
299.2111 24 9
299.2135 12 4
299.216 12 4
303.2275 12 4
303.2446 12 4
303.247 12 4
317.1859 24 9
317.1884 24 9
317.1909 12 4
317.1934 61 22
317.1959 67 24
317.1984 97 35
317.2008 115 42
317.2033 214 78
317.2058 359 131
317.2083 426 155
317.2108 504 183
317.2133 399 145
317.2159 233 85
317.2183 222 81
317.2208 271 99
317.2233 193 70
317.2258 65 24
317.2283 59 21
317.2308 12 4
317.2333 12 4
317.2358 24 9
318.1858 12 4
318.2158 12 4
333.1969 12 4
333.2404 12 4
345.2365 12 4
345.2469 12 4
345.26 12 4
357.5933 12 4
357.6383 12 4
391.22 12 4
391.2311 12 4
419.2345 12 4
419.2374 12 4
419.2431 12 4
419.246 24 9
419.2517 12 4
419.2546 12 4
441.8151 12 4
441.8358 12 4
449.5965 12 4
449.5995 12 4
458.3612 12 4
458.3732 12 4
458.7697 12 4
458.7756 12 4
459.0761 12 4
459.0851 12 4
469.9094 12 4
469.9155 12 4
480.3156 12 4
480.3187 12 4
480.7676 12 4
480.7737 24 9
486.7211 24 9
490.3139 24 9
490.317 12 4
490.3202 12 4
490.3295 12 4
490.3326 12 4
490.3357 12 4
490.3388 12 4
497.705 12 4
497.7175 12 4
506.6624 12 4
506.7224 12 4
508.2991 12 4
508.3117 12 4
508.3149 60 22
508.3181 36 13
508.3212 24 9
508.3244 48 17
508.3275 90 33
508.3307 102 37
508.3339 131 48
508.337 135 49
508.3402 60 22
508.3434 149 54
508.3465 75 27
508.3497 66 24
508.3528 94 34
508.356 60 22
508.3592 48 17
524.2484 12 4
524.2581 12 4
524.2709 48 17
524.2773 12 4
524.2805 12 4
524.2838 12 4
524.287 24 9
524.2934 12 4
542.265 12 4
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542.2847 12 4
542.2912 12 4
542.3075 12 4
593.147 12 4
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737.4684 12 4
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746.063 12 4
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763.4636 12 4
763.4869 12 4
763.4908 12 4
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805.9622 12 4
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806.002 12 4
806.006 36 13
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806.0339 12 4
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808.1417 12 4
808.1696 12 4
808.3929 12 4
808.4088 12 4
808.4247 12 4
808.4567 12 4
808.4726 12 4
808.4766 11 4
808.4926 11 4
808.4965 23 8
808.5005 34 12
808.5045 57 21
808.5085 60 22
808.5125 127 46
808.5165 133 48
808.5205 383 139
808.5245 602 219
808.5284 920 335
808.5324 1045 380
808.5364 1537 559
808.5404 1716 624
808.5444 2390 869
808.5484 2473 900
808.5524 2746 999
808.5564 2242 816
808.5604 2098 763
808.5643 1353 492
808.5684 1014 369
808.5723 580 211
808.5763 577 210
808.5803 407 148
808.5843 372 135
808.5883 105 38
808.5923 89 32
808.5963 88 32
808.6002 45 16
808.6042 23 8
808.6082 23 8
808.6241 12 4
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840.5604 12 4
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882.523 12 4
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882.5522 59 21
882.5563 64 23
882.5605 123 45
882.5647 153 56
882.5688 106 39
882.573 191 69
882.5771 97 35
882.5814 218 79
882.5855 209 76
882.5897 166 60
882.5938 249 91
882.598 203 74
882.6022 133 48
882.6063 107 39
882.6105 109 40
882.6147 78 28
882.6188 59 21
882.623 85 31
882.6272 59 21
882.6313 59 21
882.6355 12 4
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882.648 24 9
882.6522 12 4
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883.5358 48 17
883.5399 24 9
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883.5691 12 4
883.5983 12 4
1089.57 24 9
1089.579 12 4
//
