MassBank Record: MSBNK-RIKEN_IMS-LQA00037
ACCESSION: MSBNK-RIKEN_IMS-LQA00037
RECORD_TITLE: PC(16:0/15-HEPE); 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$NAME: PC(16:0/15-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C44H78NO9P
CH$EXACT_MASS: 795.541417
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CC(O)\C=C\C=C/CC
CH$IUPAC: InChI=1S/C44H78NO9P/c1-6-8-10-12-13-14-15-16-17-21-24-27-31-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-32-28-25-22-19-18-20-23-26-30-34-41(46)33-29-11-9-7-2/h9,11,18,20,22,25-26,29-30,33,41-42,46H,6-8,10,12-17,19,21,23-24,27-28,31-32,34-40H2,1-5H3/b11-9-,20-18-,25-22-,30-26-,33-29+
CH$LINK: INCHIKEY
RLNRKEIBCVEDKH-DOTCAGEVSA-N
CH$LINK: PUBCHEM
CID:134764224
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 854.5552726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-001i-0031000900-9ab5399bb2ea085216dd
PK$NUM_PEAK: 308
PK$PEAK: m/z int. rel.int.
147.113 31 15
152.9997 20 10
163.1508 20 10
168.0367 41 20
168.0385 20 10
168.044 31 15
168.0459 20 10
168.0477 31 15
175.141 31 15
175.1466 20 10
175.1485 31 15
175.1522 41 20
175.1541 20 10
175.1559 31 15
201.1264 20 10
201.1584 31 15
201.1604 31 15
201.1684 20 10
201.1704 20 10
203.1444 41 20
203.1505 20 10
206.0587 20 10
219.1228 20 10
219.127 20 10
219.1291 71 35
219.1312 102 50
219.1333 92 45
219.1354 122 60
219.1375 194 95
219.1396 102 50
219.1416 133 65
219.1437 112 55
219.1458 71 35
219.1479 41 20
219.15 82 40
219.1521 20 10
221.1493 20 10
221.1535 20 10
221.1556 20 10
221.1577 20 10
221.1598 20 10
224.0628 31 15
224.0692 41 20
224.0713 41 20
224.0755 31 15
247.125 20 10
247.1294 20 10
247.1316 51 25
247.1339 20 10
247.1383 20 10
247.1472 20 10
248.1308 41 20
248.1352 31 15
248.1375 31 15
248.1397 71 35
248.1419 102 50
248.1441 41 20
248.1464 31 15
248.1486 31 15
248.1508 20 10
248.153 31 15
254.4358 31 15
255.1926 20 10
255.1948 20 10
255.1971 62 30
255.1993 72 35
255.2039 52 26
255.2061 135 66
255.2084 157 77
255.2106 161 79
255.2129 179 88
255.2151 119 59
255.2174 194 95
255.2196 299 147
255.2219 245 121
255.2241 396 195
255.2264 354 174
255.2286 609 300
255.2309 624 307
255.2332 515 253
255.2354 482 237
255.2377 526 259
255.2399 459 226
255.2422 341 168
255.2444 170 84
255.2467 139 68
255.2489 75 37
255.2512 33 16
255.2557 32 16
255.2579 32 16
255.2602 31 15
255.2625 23 11
256.235 20 10
256.244 21 10
257.524 11 5
273.2304 20 10
281.2579 20 10
299.1875 31 15
299.1899 51 25
299.1924 82 40
299.1948 102 50
299.1972 153 75
299.1996 122 60
299.2021 143 70
299.2045 184 91
299.207 153 75
299.2094 122 60
299.2119 82 40
299.2167 71 35
299.2192 31 15
299.2216 20 10
309.2849 21 10
314.8556 21 10
315.2062 21 10
316.3119 21 10
317.1783 21 10
317.1833 32 16
317.1858 42 21
317.1883 32 16
317.1908 85 42
317.1934 201 99
317.1959 118 58
317.1984 172 85
317.2009 366 180
317.2034 463 228
317.2059 417 205
317.2084 624 307
317.2109 539 265
317.2135 610 300
317.216 580 285
317.2185 620 305
317.221 354 174
317.2235 396 195
317.226 161 79
317.2285 118 58
317.231 172 85
317.2336 96 47
317.2361 64 31
317.2386 54 27
317.2411 11 5
317.2436 22 11
317.2461 11 5
317.2486 11 5
317.6735 11 5
318.2295 11 5
319.2271 11 5
331.2394 20 10
361.7646 20 10
391.2255 41 20
448.653 20 10
455.3634 31 15
462.2997 20 10
462.3148 20 10
462.3179 20 10
469.6429 20 10
480.2792 20 10
480.2823 31 15
480.2854 20 10
480.2885 61 30
480.2916 31 15
480.2947 31 15
480.2978 71 35
480.3009 122 60
480.304 92 45
480.307 153 75
480.3102 143 70
480.3132 92 45
480.3163 153 75
480.3194 122 60
480.3225 133 65
480.3256 82 40
480.3287 92 45
480.3318 31 15
480.3349 31 15
480.338 31 15
480.3441 20 10
524.264 20 10
524.2834 31 15
524.2996 20 10
603.4045 20 10
628.4016 20 10
667.4077 20 10
667.415 20 10
709.4023 20 10
709.4173 31 15
709.4248 31 15
709.4286 31 15
709.4323 41 20
709.4361 31 15
709.4399 51 25
709.4436 41 20
709.4474 20 10
709.4511 31 15
709.4549 61 30
709.4587 31 15
709.4624 20 10
709.4662 61 30
709.4699 31 15
709.4737 31 15
709.4774 20 10
709.4812 20 10
710.4361 20 10
735.5277 20 10
778.0615 20 10
778.093 20 10
778.1324 22 11
780.4326 20 10
780.4405 41 20
780.4484 32 16
780.4523 56 28
780.4563 57 28
780.4602 45 22
780.4642 111 55
780.4681 105 52
780.472 157 77
780.476 238 117
780.4799 332 163
780.4839 544 268
780.4878 675 332
780.4918 793 390
780.4957 747 367
780.4996 909 447
780.5036 1218 599
780.5075 1227 604
780.5115 1551 763
780.5154 1567 771
780.5193 1853 911
780.5233 1757 864
780.5272 2031 999
780.5312 1720 846
780.5351 1811 891
780.5391 1855 912
780.543 1525 750
780.5469 1033 508
780.5509 1142 562
780.5548 909 447
780.5588 681 335
780.5627 571 281
780.5667 392 193
780.5706 355 175
780.5745 138 68
780.5785 176 87
780.5824 115 57
780.5864 12 6
780.5903 25 12
780.5942 25 12
780.5982 26 13
780.6021 45 22
780.6061 13 6
780.61 35 17
780.8939 11 5
781.4854 20 10
781.4933 20 10
781.4973 20 10
781.5051 31 15
781.5091 31 15
781.517 31 15
781.5288 11 5
781.5367 20 10
781.5406 31 15
781.5446 35 17
781.5525 31 15
781.5564 51 25
791.4846 20 10
794.5083 20 10
794.5162 41 20
794.5282 20 10
794.5521 31 15
794.564 20 10
794.5759 20 10
795.4671 31 15
795.475 31 15
795.479 20 10
795.4949 51 25
795.5069 20 10
795.5148 20 10
795.5228 20 10
807.5386 31 15
854.4884 20 10
854.4925 20 10
854.5008 20 10
854.5049 20 10
854.509 31 15
854.5131 51 25
854.5173 31 15
854.5214 31 15
854.5255 51 25
854.5297 51 25
854.5338 31 15
854.5379 71 35
854.542 112 55
854.5461 122 60
854.5502 92 45
854.5544 102 50
854.5585 153 75
854.5626 102 50
854.5668 133 65
854.5709 82 40
854.575 153 75
854.5791 71 35
854.5833 92 45
854.5874 51 25
854.5915 112 55
854.5956 61 30
854.5997 71 35
854.6039 31 15
854.608 51 25
854.6121 31 15
//
