MassBank Record: MSBNK-RIKEN_IMS-LQA00178
ACCESSION: MSBNK-RIKEN_IMS-LQA00178
RECORD_TITLE: PE(16:0/17,18-EpETE); LC-ESI-QTOF; MS2
DATE: 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$NAME: PE(16:0/17,18-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C41H72NO9P
CH$EXACT_MASS: 754.001
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CC
CH$IUPAC: InChI=1S/C41H72NO9P/c1-3-5-6-7-8-9-10-12-16-19-22-25-28-31-40(43)47-35-37(36-49-52(45,46)48-34-33-42)50-41(44)32-29-26-23-20-17-14-11-13-15-18-21-24-27-30-39-38(4-2)51-39/h11,14-15,18,20,23-24,27,37-39H,3-10,12-13,16-17,19,21-22,25-26,28-36,42H2,1-2H3,(H,45,46)/b14-11-,18-15-,23-20-,27-24-
CH$LINK: INCHIKEY
HTTHRODNCNSAHK-DWMHIHSXSA-N
CH$LINK: PUBCHEM
CID:134736546
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 752.4871934
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0zfr-0093100800-0aa7ee2b3518854a80fb
PK$NUM_PEAK: 245
PK$PEAK: m/z int. rel.int.
71.05021 20 23
71.05497 20 23
78.95597 20 23
78.95973 31 35
107.0892 20 23
122.0011 20 23
133.0956 20 23
140.0068 31 35
140.0101 20 23
140.0118 41 47
140.0135 41 47
140.0151 20 23
140.0168 20 23
140.0201 31 35
141.0237 20 23
147.1202 20 23
149.1294 20 23
149.1346 20 23
152.9896 20 23
161.1264 20 23
161.1336 31 35
179.1394 20 23
181.1201 20 23
185.1759 20 23
196.0308 61 69
196.0327 51 58
196.0387 41 47
196.0406 20 23
196.0466 20 23
196.0604 31 35
201.1587 20 23
201.1627 31 35
201.1667 20 23
201.1687 31 35
207.138 20 23
207.14 20 23
215.1686 20 23
215.1727 51 58
215.1748 20 23
215.1769 61 69
215.1789 51 58
215.181 71 81
215.1831 71 81
215.1851 61 69
215.1872 41 47
215.1913 20 23
215.21 20 23
245.1441 20 23
245.1463 20 23
253.2132 20 23
254.4338 20 23
254.4383 20 23
255.1951 41 47
255.1973 20 23
255.2018 85 97
255.2041 64 73
255.2063 43 49
255.2086 126 144
255.2108 190 216
255.2131 118 134
255.2154 182 207
255.2176 280 319
255.2199 278 317
255.2221 451 514
255.2244 456 519
255.2266 444 506
255.2289 553 630
255.2311 588 670
255.2334 877 999
255.2356 672 765
255.2379 662 754
255.2401 520 592
255.2424 314 358
255.2447 260 296
255.2469 87 99
255.2492 76 87
255.2514 97 110
255.2537 54 62
255.2559 43 49
255.2582 33 38
255.2604 33 38
255.2627 11 13
255.3551 11 13
255.6032 11 13
255.9665 11 13
256.2217 20 23
256.2352 20 23
256.2397 20 23
259.1571 31 35
259.1616 51 58
259.1639 51 58
259.1662 51 58
259.1684 31 35
259.1707 41 47
259.173 102 116
259.1752 20 23
259.1775 20 23
259.1798 61 69
259.1821 31 35
259.1843 20 23
259.1866 20 23
261.1848 20 23
261.1894 20 23
261.194 20 23
273.2003 20 23
273.2096 41 47
273.2143 20 23
273.2166 31 35
273.2213 71 81
273.2236 31 35
273.2259 20 23
273.2282 31 35
273.2306 41 47
273.2329 20 23
273.2399 31 35
299.1803 20 23
299.1827 20 23
299.1852 31 35
299.1876 71 81
299.1901 31 35
299.1925 51 58
299.1949 122 139
299.1974 112 128
299.1998 112 128
299.2023 143 163
299.2047 61 69
299.2072 92 105
299.2096 51 58
299.212 102 116
299.2145 51 58
299.2194 20 23
299.2242 31 35
299.2438 20 23
315.1938 21 24
316.2318 21 24
316.2368 21 24
317.0402 21 24
317.1859 20 23
317.1884 41 47
317.191 31 35
317.1935 94 107
317.196 95 108
317.1985 190 216
317.201 232 264
317.2036 316 360
317.2061 337 384
317.2086 443 505
317.2111 370 421
317.2136 296 337
317.2161 359 409
317.2186 466 531
317.2211 265 302
317.2236 127 145
317.2262 201 229
317.2287 127 145
317.2312 53 60
317.2337 42 48
317.2362 53 60
317.2387 11 13
317.2412 11 13
317.2437 11 13
317.2462 11 13
317.7466 11 13
317.8698 11 13
318.1894 20 23
318.207 20 23
318.2171 20 23
434.2604 31 35
434.2633 20 23
434.2662 20 23
434.2692 20 23
434.2721 31 35
434.2751 20 23
434.2868 31 35
434.2898 20 23
452.2314 20 23
452.2553 51 58
452.2583 61 69
452.2614 102 116
452.2643 31 35
452.2673 153 174
452.2704 82 93
452.2733 122 139
452.2763 61 69
452.2794 143 163
452.2823 122 139
452.2853 112 128
452.2884 122 139
452.2914 112 128
452.2943 31 35
452.2974 51 58
452.3033 20 23
452.3094 31 35
453.2911 20 23
453.2941 20 23
496.2383 20 23
496.2414 31 35
514.239 20 23
514.2549 20 23
514.2581 20 23
752.4062 21 24
752.4139 20 23
752.4255 51 58
752.4333 31 35
752.4372 73 83
752.441 129 147
752.4449 129 147
752.4488 172 196
752.4526 187 213
752.4565 208 237
752.4604 242 276
752.4643 296 337
752.4681 265 302
752.472 528 601
752.4759 496 565
752.4797 705 803
752.4836 587 669
752.4875 842 959
752.4913 565 644
752.4952 753 858
752.4991 540 615
752.503 786 895
752.5068 564 642
752.5107 428 488
752.5146 276 314
752.5184 317 361
752.5223 310 353
752.5262 78 89
752.5301 122 139
752.5339 67 76
752.5378 88 100
752.5417 22 25
752.5455 54 62
752.5494 80 91
752.5533 33 38
752.5572 45 51
752.561 20 23
752.5649 20 23
752.6268 11 13
753.4206 20 23
753.4593 20 23
753.498 41 47
753.5058 20 23
753.5096 31 35
753.5135 20 23
//