MassBank Record: MSBNK-RIKEN_IMS-LQA00082
ACCESSION: MSBNK-RIKEN_IMS-LQA00082
RECORD_TITLE: PC(16:1/15-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$NAME: PC(16:1/15-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C44H76NO9P
CH$EXACT_MASS: 793.525767
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CC(O)\C=C\C=C/CC
CH$IUPAC: InChI=1S/C44H76NO9P/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/h9,11,14-15,18,20,22,25-26,29-30,33,41-42,46H,6-8,10,12-13,16-17,19,21,23-24,27-28,31-32,34-40H2,1-5H3/b11-9-,15-14-,20-18-,25-22-,30-26-,33-29+
CH$LINK: INCHIKEY
MYJZCMVCTAATMX-QEMWVIHSSA-N
CH$LINK: PUBCHEM
CID:134751307
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 852.5396225
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-004i-0031000900-959b1477d77775434ed3
PK$NUM_PEAK: 407
PK$PEAK: m/z int. rel.int.
78.96315 5 7
111.0824 15 22
163.0788 5 7
163.1527 5 7
168.0331 8 12
168.0368 8 12
168.0404 5 7
168.0423 10 15
168.0441 15 22
168.0459 10 15
168.0477 5 7
168.0532 10 15
175.1429 5 7
175.1448 10 15
175.1467 15 22
175.1485 15 22
175.1504 10 15
175.1523 8 12
175.1541 8 12
175.1579 5 7
175.1597 10 15
201.1584 5 7
201.1604 5 7
201.1624 8 12
201.1644 8 12
201.1664 10 15
201.1745 5 7
201.1825 5 7
203.1405 8 12
203.1425 8 12
203.1525 8 12
203.1545 5 7
205.1221 5 7
219.125 10 15
219.1271 23 34
219.1292 23 34
219.1313 23 34
219.1334 36 54
219.1355 41 61
219.1375 38 57
219.1396 31 46
219.1417 38 57
219.1438 36 54
219.1459 15 22
219.148 18 27
219.1501 10 15
219.1522 15 22
219.1543 5 7
220.1496 5 7
221.1452 5 7
221.1536 5 7
221.1578 5 7
224.0608 5 7
224.0629 13 19
224.065 10 15
224.0671 20 30
224.0692 5 7
224.0714 5 7
224.0735 10 15
224.0777 10 15
242.0762 5 7
247.1273 5 7
247.1295 8 12
247.1317 5 7
247.1339 13 19
247.1362 5 7
247.1406 5 7
247.1428 13 19
247.1472 5 7
247.1561 5 7
248.1331 8 12
248.1353 8 12
248.1375 13 19
248.1398 20 30
248.142 20 30
248.1442 15 22
248.1464 13 19
248.1487 5 7
248.1509 8 12
248.1553 5 7
252.4345 5 7
253.1906 5 7
253.1928 8 12
253.195 8 12
253.1973 10 15
253.1995 18 27
253.2018 41 61
253.204 79 118
253.2063 143 214
253.2085 99 148
253.2108 186 278
253.213 199 297
253.2152 217 324
253.2175 275 411
253.2197 199 297
253.222 166 248
253.2242 133 199
253.2265 133 199
253.2287 97 145
253.231 59 88
253.2332 41 61
253.2354 33 49
253.2377 13 19
253.2399 5 7
253.2422 8 12
253.2444 5 7
253.2467 5 7
254.2131 5 7
254.4156 5 7
255.1972 13 19
255.2017 31 46
255.2039 56 84
255.2062 25 37
255.2084 33 49
255.2107 61 91
255.2129 48 72
255.2152 36 54
255.2174 23 34
255.2197 28 42
255.222 23 34
255.2242 20 30
255.2265 10 15
255.2287 8 12
255.231 15 22
255.2355 5 7
255.2377 8 12
273.2095 5 7
273.2211 10 15
273.2258 5 7
273.2328 5 7
283.2587 5 7
299.1826 8 12
299.1875 20 30
299.19 28 42
299.1924 46 69
299.1949 46 69
299.1973 48 72
299.1997 64 96
299.2022 69 103
299.2046 36 54
299.2071 38 57
299.2095 41 61
299.2119 23 34
299.2144 28 42
299.2168 23 34
299.2193 10 15
299.2217 8 12
299.2242 10 15
299.229 8 12
317.1834 5 7
317.1859 13 19
317.1884 25 37
317.1909 20 30
317.1934 59 88
317.196 41 61
317.1985 71 106
317.201 107 160
317.2035 158 236
317.206 115 172
317.2085 171 255
317.211 209 312
317.2135 127 190
317.2161 181 270
317.2186 148 221
317.2211 112 167
317.2236 82 122
317.2261 69 103
317.2286 56 84
317.2311 18 27
317.2336 23 34
317.2361 8 12
317.2387 8 12
317.2437 8 12
317.2563 5 7
318.212 5 7
318.217 5 7
318.222 5 7
318.2271 8 12
331.2318 5 7
331.2344 5 7
389.2021 5 7
389.216 8 12
389.2216 5 7
453.2013 5 7
453.2043 5 7
460.2754 8 12
460.2784 5 7
460.2815 5 7
460.2845 5 7
460.2875 13 19
460.2906 5 7
460.2936 20 30
460.3027 13 19
478.2592 5 7
478.2653 10 15
478.2684 10 15
478.2715 10 15
478.2746 25 37
478.2777 20 30
478.2808 20 30
478.2838 48 72
478.2869 31 46
478.29 59 88
478.2931 56 84
478.2962 48 72
478.2993 43 64
478.3024 46 69
478.3055 33 49
478.3085 38 57
478.3116 25 37
478.3147 31 46
478.3178 8 12
478.3209 8 12
478.324 10 15
478.3301 8 12
478.3487 5 7
479.3243 5 7
524.2674 5 7
524.2706 8 12
524.2803 5 7
524.2835 5 7
524.2932 5 7
524.2964 5 7
524.3029 5 7
542.2655 8 12
542.2786 5 7
542.2819 5 7
542.2885 8 12
542.295 5 7
542.2983 5 7
542.3016 5 7
542.3049 10 15
542.3181 5 7
626.3766 8 12
626.3907 10 15
626.3943 5 7
627.4152 5 7
665.379 5 7
666.4131 5 7
702.9907 5 7
707.397 5 7
707.4008 5 7
707.4045 5 7
707.4083 10 15
707.412 5 7
707.4158 10 15
707.4195 20 30
707.4233 10 15
707.427 13 19
707.4308 18 27
707.4345 18 27
707.4383 10 15
707.442 10 15
707.4458 5 7
707.4495 18 27
707.4533 8 12
707.457 15 22
707.4608 5 7
707.472 5 7
707.4796 5 7
708.4106 5 7
708.4219 10 15
708.4257 5 7
708.4332 8 12
708.4407 5 7
708.4594 5 7
709.4287 5 7
709.4437 5 7
710.7221 5 7
723.4626 5 7
733.4515 5 7
733.4591 5 7
733.4705 8 12
734.4491 5 7
776.0439 10 15
776.0557 8 12
776.0675 5 7
776.1265 10 15
777.5068 5 7
778.4041 5 7
778.4198 8 12
778.4277 10 15
778.4316 10 15
778.4355 26 39
778.4395 26 39
778.4434 80 119
778.4474 49 73
778.4513 84 125
778.4553 90 134
778.4592 91 136
778.4631 126 188
778.467 144 215
778.471 256 382
778.4749 251 375
778.4789 318 475
778.4828 343 512
778.4868 424 633
778.4907 468 699
778.4946 495 739
778.4985 666 995
778.5025 546 815
778.5064 666 995
778.5104 669 999
778.5143 613 915
778.5182 634 947
778.5222 565 844
778.5261 615 918
778.53 399 596
778.534 357 533
778.5379 297 444
778.5419 243 363
778.5458 204 305
778.5497 155 231
778.5536 108 161
778.5576 66 99
778.5615 76 113
778.5655 58 87
778.5694 29 43
778.5734 27 40
778.5773 15 22
778.5812 11 16
778.5851 8 12
778.597 5 7
778.6166 5 7
778.6403 5 7
779.4673 5 7
779.4713 5 7
779.4752 8 12
779.4791 13 19
779.4831 8 12
779.491 10 15
779.4988 10 15
779.5027 13 19
779.5067 20 30
779.5106 8 12
779.5146 18 27
779.5185 10 15
779.5225 23 34
779.5264 18 27
779.5303 13 19
779.5382 15 22
779.5461 8 12
779.55 5 7
779.5815 5 7
784.9802 5 7
792.4734 5 7
792.4814 5 7
792.4854 5 7
792.4933 10 15
792.5052 8 12
792.5092 10 15
792.5132 8 12
792.5172 8 12
792.5211 5 7
792.5251 8 12
792.5291 5 7
792.533 8 12
792.537 10 15
792.5449 5 7
792.5489 5 7
792.5529 5 7
792.5609 8 12
792.5728 5 7
793.4469 10 15
793.4667 8 12
793.4707 10 15
793.4787 5 7
793.4827 5 7
793.4866 10 15
793.4906 8 12
793.5065 5 7
849.8753 5 7
852.4357 5 7
852.4728 5 7
852.4769 8 12
852.4852 5 7
852.4893 10 15
852.4934 8 12
852.4976 8 12
852.5016 10 15
852.5058 15 22
852.5099 23 34
852.514 15 22
852.5181 41 61
852.5223 20 30
852.5264 31 46
852.5305 48 72
852.5346 18 27
852.5388 41 61
852.5428 46 69
852.547 48 72
852.5511 51 76
852.5552 64 96
852.5593 36 54
852.5635 38 57
852.5676 36 54
852.5717 33 49
852.5758 28 42
852.58 18 27
852.584 13 19
852.5882 20 30
852.5923 8 12
852.5964 5 7
852.6005 5 7
852.6047 8 12
852.9796 5 7
852.9837 8 12
//