MassBank Record: MSBNK-RIKEN_IMS-LQA00145
ACCESSION: MSBNK-RIKEN_IMS-LQA00145
RECORD_TITLE: PC(18:1/8-HETE); 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$NAME: PC(18:1/8-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H82NO9P
CH$EXACT_MASS: 823.572717
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC(O)\C=C/C=C\C\C=C/CCCCC
CH$IUPAC: InChI=1S/C46H82NO9P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-33-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-34-30-29-32-36-43(48)35-31-27-25-23-17-15-13-11-9-7-2/h15,17,19-20,25,27,29,31-32,35,43-44,48H,6-14,16,18,21-24,26,28,30,33-34,36-42H2,1-5H3/b17-15-,20-19-,27-25-,32-29-,35-31-
CH$LINK: INCHIKEY
AFVYFQWVHRZOSG-JSPRJQIPSA-N
CH$LINK: PUBCHEM
CID:134718003
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-0021000090-fa5d41cec51a829dd123
PK$NUM_PEAK: 288
PK$PEAK: m/z int. rel.int.
85.00029 20 14
127.0794 20 14
152.9972 20 14
153.0007 20 14
155.0671 31 22
155.0706 82 59
155.0723 31 22
155.0776 31 22
163.1447 20 14
163.1502 20 14
163.1538 20 14
163.1556 20 14
163.1574 20 14
168.0379 20 14
168.0433 20 14
203.18 31 22
203.182 20 14
203.1881 20 14
224.058 20 14
224.0665 61 44
224.0707 61 44
224.075 20 14
241.0099 41 29
241.0142 20 14
241.0164 20 14
257.2134 31 22
257.2157 31 22
257.2179 82 59
257.2225 61 44
257.2247 51 37
257.227 112 80
257.2292 41 29
257.2315 92 66
257.2338 92 66
257.2361 31 22
257.2383 20 14
257.2406 20 14
275.23 20 14
279.2474 31 22
280.3756 20 14
280.3779 31 22
280.593 21 15
281.1842 21 15
281.1865 21 15
281.2173 21 15
281.2244 20 14
281.2291 42 30
281.2315 145 104
281.2339 201 144
281.2362 179 129
281.2386 310 223
281.2409 447 321
281.2433 415 298
281.2457 547 393
281.248 740 531
281.2504 601 432
281.2528 473 340
281.2551 610 438
281.2575 376 270
281.2599 235 169
281.2622 182 131
281.2646 140 101
281.267 64 46
281.2693 64 46
281.2717 33 24
281.2741 22 16
281.2764 22 16
281.5889 11 8
282.1717 11 8
282.2522 41 29
282.2546 11 8
282.257 20 14
282.2593 20 14
282.4538 11 8
301.1991 31 22
301.2015 41 29
301.204 92 66
301.2064 153 110
301.2089 71 51
301.2113 133 96
301.2138 112 80
301.2162 194 139
301.2187 194 139
301.2211 184 132
301.2236 153 110
301.226 82 59
301.2285 51 37
301.2309 51 37
304.2284 20 14
308.6248 21 15
316.0482 21 15
318.2192 21 15
318.2469 21 15
319.2041 41 29
319.2066 31 22
319.2091 144 103
319.2116 82 59
319.2142 145 104
319.2167 310 223
319.2192 166 119
319.2217 219 157
319.2243 250 180
319.2268 208 149
319.2293 373 268
319.2318 260 187
319.2343 301 216
319.2368 176 126
319.2394 165 119
319.2419 62 45
319.2444 92 66
319.2469 62 45
319.252 31 22
333.2401 11 8
345.2462 20 14
435.255 20 14
463.2743 20 14
488.3061 20 14
488.3186 20 14
506.3035 20 14
506.3066 20 14
506.3098 41 29
506.313 82 59
506.3162 51 37
506.3193 51 37
506.3225 31 22
506.3257 71 51
506.3289 31 22
506.332 51 37
506.3352 92 66
506.3384 20 14
506.3416 51 37
506.3447 31 22
506.3479 71 51
506.3511 31 22
506.3575 20 14
526.2857 20 14
526.2922 20 14
526.2954 20 14
526.3019 20 14
544.2853 31 22
544.2886 31 22
544.2985 51 37
544.3018 51 37
544.3116 20 14
544.3149 20 14
544.3182 20 14
544.3248 41 29
544.338 31 22
615.3802 20 14
737.44 20 14
737.4592 20 14
737.4745 31 22
737.4821 31 22
737.486 41 29
737.4898 20 14
737.4937 20 14
737.5013 41 29
737.5051 20 14
737.5243 20 14
745.4852 20 14
763.5302 20 14
806.0175 20 14
806.0295 20 14
806.4542 23 17
808.4669 41 29
808.491 66 47
808.495 33 24
808.499 33 24
808.503 146 105
808.507 209 150
808.511 162 116
808.5151 444 319
808.519 420 302
808.5231 430 309
808.5271 472 339
808.5311 722 519
808.5351 939 674
808.5391 903 649
808.5432 1093 785
808.5472 1132 813
808.5511 1214 872
808.5552 1303 936
808.5592 958 688
808.5632 1232 885
808.5672 1391 999
808.5712 1342 964
808.5753 1085 779
808.5792 1076 773
808.5833 945 679
808.5873 881 633
808.5913 735 528
808.5953 622 447
808.5993 404 290
808.6033 325 233
808.6074 277 199
808.6113 130 93
808.6154 95 68
808.6194 69 50
808.6234 73 52
808.6274 73 52
808.6314 35 25
808.6354 34 24
808.6395 24 17
808.6434 45 32
808.6755 12 9
809.0167 13 9
809.5063 20 14
809.5143 20 14
809.5224 31 22
809.5344 61 44
809.5385 20 14
809.5425 41 29
809.5465 41 29
809.5505 41 29
809.5585 51 37
809.5626 71 51
809.5665 51 37
809.5746 71 51
809.5786 20 14
809.5826 31 22
809.5906 20 14
809.5987 20 14
809.8275 20 14
822.5372 20 14
822.5452 20 14
822.5533 20 14
822.5655 20 14
823.4965 20 14
823.5046 20 14
823.5127 20 14
823.5248 31 22
823.533 31 22
823.5573 31 22
823.5653 31 22
882.4613 20 14
882.4655 41 29
882.4697 41 29
882.4781 31 22
882.4822 72 52
882.4865 20 14
882.4907 83 60
882.4948 73 52
882.499 125 90
882.5032 73 52
882.5074 176 126
882.5116 177 127
882.5158 240 172
882.52 334 240
882.5242 232 167
882.5284 272 195
882.5325 190 136
882.5367 189 136
882.541 345 248
882.5451 199 143
882.5493 104 75
882.5535 302 217
882.5577 252 181
882.5619 252 181
882.5661 137 98
882.5703 83 60
882.5745 126 90
882.5787 114 82
882.5828 125 90
882.587 155 111
882.5912 145 104
882.5955 104 75
882.5996 114 82
882.6038 93 67
882.608 103 74
882.6122 93 67
882.6164 115 83
882.6206 51 37
882.6248 31 22
882.629 51 37
882.6332 61 44
882.6373 31 22
882.6415 61 44
882.6458 31 22
882.6541 31 22
882.6709 20 14
883.5095 31 22
883.522 20 14
883.5305 20 14
883.543 31 22
883.5472 20 14
883.5556 20 14
883.564 20 14
883.6143 20 14
//
system version 2.2.8-SNAPSHOT