MassBank Record: MSBNK-RIKEN_IMS-LQA00046
ACCESSION: MSBNK-RIKEN_IMS-LQA00046
RECORD_TITLE: PC(16:0/5-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$NAME: PC(16:0/5-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C44H80NO9P
CH$EXACT_MASS: 797.557067
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(O)\C=C\C=C/C\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C44H80NO9P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-33-41(46)34-32-36-44(48)54-42(40-53-55(49,50)52-38-37-45(3,4)5)39-51-43(47)35-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,26,28,30,33,41-42,46H,6-13,15,17-19,21,23-25,27,29,31-32,34-40H2,1-5H3/b16-14-,22-20-,28-26-,33-30+
CH$LINK: INCHIKEY
IVTVKFZMSCWBFZ-KAHVPXRTSA-N
CH$LINK: PUBCHEM
CID:134739629
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 856.5709227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-001i-0032100960-97981b2c4558c86c845f
PK$NUM_PEAK: 407
PK$PEAK: m/z int. rel.int.
115.031 20 12
115.034 31 19
115.0355 31 19
115.037 51 31
115.0386 71 43
115.0401 143 86
115.0416 61 37
115.0431 51 31
115.0446 82 49
115.0461 20 12
115.0476 20 12
115.0552 20 12
122.9831 20 12
152.9962 31 19
152.998 31 19
152.9997 20 12
153.0032 20 12
168.0367 31 19
168.0404 20 12
168.0422 31 19
168.0459 31 19
203.1725 31 19
203.1746 41 25
203.1766 31 19
203.1786 20 12
203.1806 41 25
203.1826 61 37
203.1846 41 25
203.1866 20 12
222.9911 31 19
222.9953 31 19
222.9975 20 12
222.9996 41 25
223.0017 41 25
223.0038 31 19
223.0059 31 19
224.0564 20 12
224.0606 61 37
224.0627 20 12
224.0649 51 31
224.067 20 12
224.0691 41 25
224.0733 20 12
224.0754 20 12
224.0775 31 19
224.0818 20 12
241.0015 31 19
241.0059 31 19
241.0081 122 74
241.0103 102 61
241.0124 61 37
241.0146 41 25
241.0168 31 19
241.019 92 55
241.0212 20 12
241.0256 82 49
241.0278 20 12
253.2105 21 13
253.2128 31 19
254.4357 21 13
254.4402 21 13
255.1879 21 13
255.206 21 13
255.2082 42 25
255.2127 62 37
255.215 73 44
255.2172 116 70
255.2195 189 114
255.2217 229 138
255.224 307 185
255.2262 474 286
255.2285 446 269
255.2307 552 333
255.233 596 359
255.2353 587 354
255.2375 447 269
255.2398 502 302
255.242 330 199
255.2443 277 167
255.2465 139 84
255.2488 138 83
255.251 107 64
255.2533 74 45
255.2556 53 32
255.2578 11 7
255.2601 42 25
255.2668 11 7
256.2213 11 7
256.2326 11 7
256.2393 31 19
256.2416 41 25
256.2439 20 12
257.2069 20 12
257.2092 20 12
257.2137 41 25
257.216 20 12
257.2183 61 37
257.2205 71 43
257.2228 82 49
257.225 71 43
257.2273 133 80
257.2296 163 98
257.2318 82 49
257.2341 71 43
257.2364 82 49
257.2386 31 19
257.2409 20 12
257.2432 31 19
257.2454 20 12
257.2477 20 12
259.0227 20 12
259.2339 20 12
275.235 20 12
281.2458 31 19
297.0385 41 25
301.1943 20 12
301.1967 41 25
301.1992 51 31
301.2016 20 12
301.204 82 49
301.2065 122 74
301.209 122 74
301.2114 184 111
301.2138 143 86
301.2163 184 111
301.2188 163 98
301.2212 184 111
301.2236 224 135
301.2261 102 61
301.2285 122 74
301.231 41 25
301.2334 61 37
301.2359 41 25
301.2383 20 12
301.2432 20 12
303.2055 20 12
303.2154 20 12
303.2178 82 49
303.2203 41 25
303.2227 51 31
303.2252 31 19
303.2277 61 37
303.2301 61 37
303.2326 102 61
303.235 133 80
303.2375 51 31
303.24 61 37
303.2424 82 49
303.2449 20 12
303.2473 31 19
303.2498 20 12
303.2547 31 19
315.0406 20 12
315.0432 20 12
315.0557 20 12
317.2056 21 13
318.2343 21 13
318.2418 21 13
318.9041 21 13
319.0175 21 13
319.2015 41 25
319.2066 41 25
319.2091 63 38
319.2116 74 45
319.2141 177 107
319.2167 249 150
319.2192 302 182
319.2217 208 125
319.2242 198 119
319.2267 324 195
319.2292 262 158
319.2318 313 189
319.2343 291 175
319.2368 218 131
319.2393 303 183
319.2419 135 81
319.2444 93 56
319.2469 104 63
319.2494 62 37
319.252 41 25
319.2545 20 12
319.2595 11 7
391.1915 20 12
391.1971 20 12
391.2083 20 12
391.2139 31 19
391.2167 20 12
391.2195 51 31
391.2222 41 25
391.225 92 55
391.2278 71 43
391.2306 20 12
391.2334 92 55
391.2362 51 31
391.239 20 12
391.2418 51 31
391.2473 20 12
409.2244 20 12
409.2501 20 12
439.2314 20 12
462.2868 20 12
462.2899 20 12
462.3051 31 19
478.8263 21 13
480.2692 20 12
480.2754 20 12
480.2816 41 25
480.2847 41 25
480.2878 102 61
480.2909 71 43
480.2939 123 74
480.297 92 55
480.3001 112 67
480.3032 154 93
480.3063 226 136
480.3094 175 105
480.3125 206 124
480.3156 216 130
480.3187 164 99
480.3218 92 55
480.3249 123 74
480.328 123 74
480.3311 61 37
480.3341 51 31
480.3434 31 19
480.3465 31 19
480.3496 20 12
480.3589 20 12
544.3002 20 12
551.2548 20 12
553.2476 20 12
553.2576 31 19
553.2675 31 19
553.2709 51 31
553.2742 82 49
553.2775 51 31
553.2808 82 49
553.2841 20 12
553.2875 31 19
553.2908 61 37
553.2941 61 37
553.2974 20 12
553.3007 41 25
553.3041 20 12
571.277 20 12
571.3006 31 19
571.304 41 25
601.2703 20 12
601.2807 20 12
601.2877 31 19
711.4731 31 19
737.4868 20 12
780.1196 20 12
782.4465 31 19
782.4544 20 12
782.4662 20 12
782.4741 79 48
782.4781 106 64
782.482 104 63
782.486 138 83
782.4899 259 156
782.4938 284 171
782.4978 314 189
782.5018 329 198
782.5057 461 278
782.5096 544 328
782.5136 721 434
782.5176 878 529
782.5215 1004 605
782.5255 1107 667
782.5294 1050 633
782.5333 1272 766
782.5373 1337 806
782.5413 1212 730
782.5452 1658 999
782.5491 1400 844
782.553 1147 691
782.557 1052 634
782.561 951 573
782.5649 659 397
782.5688 730 440
782.5728 477 287
782.5767 441 266
782.5807 343 207
782.5847 251 151
782.5886 187 113
782.5925 142 86
782.5965 60 36
782.6005 108 65
782.6044 36 22
782.6083 61 37
782.6123 24 14
782.6241 22 13
782.6281 12 7
782.636 20 12
783.5046 20 12
783.5085 20 12
783.5125 31 19
783.5165 51 31
783.5204 71 43
783.5244 41 25
783.5283 20 12
783.5322 51 31
783.5402 41 25
783.5441 20 12
783.548 51 31
783.552 20 12
783.556 31 19
783.5599 31 19
796.4964 20 12
796.5283 20 12
796.5442 20 12
796.5641 31 19
797.4723 20 12
797.4763 20 12
797.4803 31 19
797.4883 31 19
797.4922 31 19
797.5002 31 19
797.5042 20 12
797.5082 41 25
797.5121 31 19
797.5201 31 19
797.5281 20 12
797.5321 31 19
797.54 20 12
809.5509 20 12
856.4468 20 12
856.4509 20 12
856.4674 31 19
856.4757 41 25
856.4881 31 19
856.4963 31 19
856.5005 82 49
856.5046 31 19
856.5087 82 49
856.5129 71 43
856.517 41 25
856.5211 41 25
856.5253 61 37
856.5294 51 31
856.5335 133 80
856.5376 51 31
856.5417 92 55
856.5459 92 55
856.55 61 37
856.5541 82 49
856.5583 71 43
856.5624 92 55
856.5665 153 92
856.5707 102 61
856.5748 122 74
856.5789 102 61
856.5831 102 61
856.5872 82 49
856.5913 102 61
856.5955 173 104
856.5995 71 43
856.6037 92 55
856.6078 102 61
856.6119 31 19
856.6161 61 37
856.6202 41 25
856.6243 51 31
856.6326 20 12
856.6367 32 19
857.4422 20 12
857.4464 20 12
857.4546 62 37
857.4587 44 27
857.4629 11 7
857.467 99 60
857.4711 142 86
857.4753 88 53
857.4794 241 145
857.4835 176 106
857.4877 367 221
857.4918 321 193
857.4959 434 261
857.5001 323 195
857.5042 615 371
857.5083 560 337
857.5125 660 398
857.5166 618 372
857.5207 774 466
857.5248 661 398
857.529 733 442
857.5331 619 373
857.5372 631 380
857.5414 500 301
857.5455 531 320
857.5496 487 293
857.5538 420 253
857.5579 394 237
857.562 382 230
857.5662 338 204
857.5703 226 136
857.5744 179 108
857.5786 67 40
857.5827 34 20
857.5868 56 34
857.5909 68 41
857.5992 71 43
857.6075 23 14
857.6157 11 7
858.5085 11 7
858.5209 11 7
//
