MassBank Record: MSBNK-RIKEN_IMS-LQA00132
ACCESSION: MSBNK-RIKEN_IMS-LQA00132
RECORD_TITLE: PC(18:1/13-HODE); 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$NAME: PC(18:1/13-HODE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C44H82NO9P
CH$EXACT_MASS: 799.572717
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C=C/C(O)CCCCC
CH$IUPAC: InChI=1S/C44H82NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-21-24-27-31-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-32-28-25-22-19-20-23-26-30-34-41(46)33-29-9-7-2/h15-16,23,26,30,34,41-42,46H,6-14,17-22,24-25,27-29,31-33,35-40H2,1-5H3/b16-15-,26-23-,34-30+
CH$LINK: INCHIKEY
ABWPOKQHWOIUCV-XMRKMLFISA-N
CH$LINK: PUBCHEM
CID:134717579
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 858.5865727
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-001i-0060000900-b2c99fd9c6a6dadab5e6
PK$NUM_PEAK: 314
PK$PEAK: m/z int. rel.int.
168.034 41 15
168.0394 20 7
168.0413 51 18
168.0449 20 7
195.1242 31 11
195.1281 41 15
195.1321 51 18
195.1341 31 11
195.136 82 30
195.138 41 15
195.14 51 18
195.1419 31 11
195.1439 31 11
195.1459 41 15
195.1479 31 11
195.1498 20 7
195.1538 31 11
210.862 20 7
224.0564 31 11
224.0585 31 11
224.0607 20 7
224.0649 31 11
224.067 31 11
224.0691 31 11
224.0712 51 18
224.0733 20 7
224.0754 41 15
224.0775 20 7
224.086 20 7
277.1964 20 7
277.2011 20 7
277.2034 51 18
277.2058 31 11
277.2081 20 7
277.2105 82 30
277.2152 51 18
277.2175 41 15
277.2199 82 30
277.2222 51 18
277.2246 41 15
277.2269 20 7
277.2293 20 7
277.2316 20 7
277.234 20 7
277.2363 20 7
280.3627 20 7
280.3674 20 7
280.3721 52 19
280.3745 21 8
280.3839 32 12
280.3863 22 8
280.3958 22 8
281.0009 22 8
281.1169 22 8
281.2115 21 8
281.2209 22 8
281.2233 54 19
281.2257 32 12
281.2281 88 32
281.2304 313 113
281.2328 293 105
281.2351 439 158
281.2375 916 330
281.2399 1226 441
281.2422 1316 474
281.2446 1531 551
281.247 2116 762
281.2494 1926 693
281.2517 2036 733
281.2541 1501 540
281.2564 1050 378
281.2588 720 259
281.2612 523 188
281.2635 288 104
281.2659 259 93
281.2683 95 34
281.2706 129 46
281.273 58 21
281.2754 59 21
281.2777 24 9
281.2801 11 4
281.2849 12 4
281.2896 11 4
281.531 12 4
281.8507 11 4
281.9171 12 4
282.135 12 4
282.2535 31 11
282.2654 20 7
283.2524 20 7
283.2572 31 11
293.2125 20 7
293.2149 31 11
294.1411 21 8
294.204 21 8
294.2838 20 7
294.3056 20 7
294.3153 32 12
294.3322 21 8
295.1825 21 8
295.1922 21 8
295.1947 21 8
295.1995 21 8
295.2043 53 19
295.2068 117 42
295.2092 213 77
295.2116 158 57
295.2141 205 74
295.2165 508 183
295.2189 515 185
295.2213 735 265
295.2238 887 319
295.2262 872 314
295.2286 930 335
295.231 808 291
295.2334 652 235
295.2359 542 195
295.2383 381 137
295.2407 282 102
295.2431 152 55
295.2456 76 27
295.248 98 35
295.2504 43 15
295.2528 43 15
295.2552 87 31
295.2577 11 4
295.2601 22 8
295.2989 11 4
295.4953 11 4
295.7768 11 4
309.2466 20 7
417.222 20 7
431.2118 20 7
431.2177 20 7
446.2575 20 7
488.2983 20 7
488.3046 20 7
488.3202 41 15
488.3264 20 7
488.3326 20 7
502.278 31 11
502.2875 20 7
502.2906 51 18
502.2938 20 7
502.297 41 15
502.3001 20 7
502.3033 20 7
502.3096 61 22
506.2894 20 7
506.2926 20 7
506.2989 20 7
506.3053 20 7
506.3084 31 11
506.3116 51 18
506.3148 61 22
506.318 61 22
506.3243 41 15
506.3307 51 18
506.3339 20 7
506.337 20 7
506.3434 20 7
506.3466 20 7
520.2714 20 7
520.2747 31 11
520.2778 31 11
520.2811 41 15
520.2843 31 11
520.2875 61 22
520.2907 51 18
520.2939 51 18
520.2972 92 33
520.3004 102 37
520.3036 41 15
520.3068 102 37
520.3101 51 18
520.3133 71 26
520.3165 31 11
520.3197 133 48
520.3229 51 18
520.3326 20 7
520.3358 41 15
580.9402 20 7
713.4355 31 11
713.443 31 11
713.4468 31 11
713.4506 61 22
713.4581 31 11
713.4619 61 22
713.4656 20 7
713.4694 20 7
713.4731 51 18
713.4769 51 18
713.4807 41 15
713.4845 31 11
713.4882 82 30
713.492 31 11
713.4958 41 15
713.4996 31 11
713.5033 31 11
713.5071 41 15
713.5109 20 7
713.5146 41 15
739.4775 20 7
739.5005 20 7
782.0613 31 11
782.0929 20 7
782.1087 20 7
782.1126 20 7
782.1166 20 7
783.5536 20 7
783.5694 20 7
784.4583 20 7
784.4939 20 7
784.4979 49 18
784.5018 65 23
784.5057 210 76
784.5097 321 116
784.5137 533 192
784.5176 743 267
784.5215 915 329
784.5255 962 346
784.5295 1256 452
784.5334 1593 573
784.5374 2018 726
784.5413 2143 771
784.5453 2500 900
784.5492 2376 855
784.5532 2734 984
784.5571 2750 990
784.5611 2761 994
784.565 2775 999
784.569 2207 795
784.5729 1904 685
784.5769 1589 572
784.5808 1468 528
784.5848 1072 386
784.5887 880 317
784.5927 464 167
784.5966 283 102
784.6006 247 89
784.6046 251 90
784.6085 271 98
784.6124 77 28
784.6164 102 37
784.6204 26 9
784.6243 55 20
784.6282 20 7
784.6362 14 5
784.644 38 14
784.6599 14 5
784.9919 24 9
785.0472 13 5
785.5178 20 7
785.5376 31 11
785.5455 20 7
785.5494 41 15
785.5534 31 11
785.5573 41 15
785.5652 20 7
785.5692 51 18
785.5732 20 7
785.5771 20 7
785.5811 20 7
789.3981 20 7
798.5464 20 7
798.5624 20 7
798.5663 20 7
798.5703 20 7
798.5942 31 11
798.5983 20 7
798.6062 20 7
799.4957 41 15
799.5076 20 7
799.5116 41 15
799.5156 41 15
799.5196 41 15
799.5236 20 7
799.5276 51 18
799.5316 31 11
799.5355 31 11
799.5435 51 18
799.5515 20 7
856.5448 21 8
858.5116 20 7
858.524 20 7
858.5322 41 15
858.5364 20 7
858.5405 41 15
858.5488 61 22
858.5529 124 45
858.5571 155 56
858.5612 124 45
858.5653 136 49
858.5695 229 82
858.5736 126 45
858.5778 260 94
858.5818 136 49
858.586 231 83
858.5901 218 78
858.5942 273 98
858.5984 283 102
858.6025 231 83
858.6067 250 90
858.6108 261 94
858.6149 136 49
858.6191 167 60
858.6232 136 49
858.6273 126 45
858.6315 52 19
858.6356 103 37
858.6398 31 11
858.6439 41 15
858.648 41 15
859.5951 20 7
//
