MassBank Record: MSBNK-RIKEN_IMS-LQA00348
ACCESSION: MSBNK-RIKEN_IMS-LQA00348
RECORD_TITLE: PI(18:0/20-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$NAME: PI(18:0/20-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C47H83O14P
CH$EXACT_MASS: 902.552047
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCO
CH$IUPAC: InChI=1S/C47H83O14P/c1-2-3-4-5-6-7-8-9-13-16-19-22-25-28-31-34-40(49)58-37-39(38-59-62(56,57)61-47-45(54)43(52)42(51)44(53)46(47)55)60-41(50)35-32-29-26-23-20-17-14-11-10-12-15-18-21-24-27-30-33-36-48/h10,12,14,17-18,21,23,26,39,42-48,51-55H,2-9,11,13,15-16,19-20,22,24-25,27-38H2,1H3,(H,56,57)/b12-10-,17-14-,21-18-,26-23-
CH$LINK: INCHIKEY
ULCHMJTZVGDVLR-LYTQZAILSA-N
CH$LINK: PUBCHEM
CID:134770668
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 901.5447679
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0011000009-b7620d74f4ed0451a588
PK$NUM_PEAK: 994
PK$PEAK: m/z int. rel.int.
78.95475 31 1
78.956 61 3
78.95725 164 8
78.95851 257 12
78.95976 226 10
78.96102 164 8
78.96227 123 6
78.96352 83 4
78.96478 82 4
78.96603 92 4
78.96728 62 3
78.96854 31 1
78.9723 21 1
96.96509 41 2
96.96787 41 2
96.96926 20 1
96.97204 41 2
96.97343 41 2
96.97482 31 1
96.9776 20 1
107.0968 20 1
123.1151 20 1
131.9574 20 1
147.1156 20 1
149.1282 20 1
149.1299 20 1
149.1334 20 1
149.1403 21 1
151.1527 21 1
152.3398 21 1
152.9814 20 1
152.9831 31 1
152.9849 52 2
152.9866 85 4
152.9884 191 9
152.9901 169 8
152.9919 253 12
152.9936 244 11
152.9953 329 15
152.9971 341 16
152.9988 246 11
153.0006 201 9
153.0023 139 6
153.0041 96 4
153.0058 96 4
153.0076 64 3
153.0093 11 1
153.0111 11 1
153.0163 21 1
153.9953 11 1
161.1378 20 1
163.0762 20 1
171.0046 20 1
177.0876 20 1
177.0895 20 1
177.0932 20 1
177.1665 20 1
187.148 20 1
189.1628 31 1
191.1064 41 2
191.1084 20 1
191.1747 20 1
191.1825 31 1
191.1844 31 1
191.1864 31 1
191.1903 20 1
203.1718 20 1
203.1799 31 1
203.192 20 1
204.99 20 1
217.1965 31 1
217.2007 20 1
217.2027 20 1
221.1801 31 1
221.1969 21 1
221.3585 21 1
222.1254 21 1
222.2979 21 1
222.3 21 1
222.9842 51 2
222.9863 104 5
222.9884 42 2
222.9905 135 6
222.9926 262 12
222.9947 442 20
222.9968 285 13
222.9989 497 23
223.0011 379 17
223.0032 454 21
223.0053 411 19
223.0074 263 12
223.0095 242 11
223.0116 158 7
223.0137 74 3
223.0158 42 2
223.0179 11 1
223.02 21 1
223.0221 21 1
223.0242 11 1
223.1675 11 1
223.176 11 1
233.1864 20 1
240.259 20 1
240.2612 20 1
240.2634 31 1
240.2655 20 1
240.2699 43 2
240.2721 42 2
240.2874 33 2
240.5784 23 1
240.898 22 1
240.9155 23 1
240.9309 23 1
240.9834 11 1
240.9856 11 1
240.99 57 3
240.9922 116 5
240.9944 214 10
240.9966 245 11
240.9988 662 30
241.001 983 45
241.0032 1310 60
241.0053 2169 99
241.0075 2413 111
241.0097 2683 123
241.0119 2683 123
241.0141 2857 131
241.0163 2483 114
241.0185 1871 86
241.0207 1121 51
241.0229 803 37
241.0251 492 23
241.0273 211 10
241.0294 208 10
241.0316 99 5
241.0338 50 2
241.036 36 2
241.0404 13 1
241.0448 22 1
241.1346 11 1
241.1872 12 1
241.3033 13 1
241.4283 13 1
241.584 13 1
241.8033 13 1
242.0118 20 1
242.0162 20 1
245.1542 20 1
245.1962 20 1
245.2095 20 1
245.2117 20 1
245.2139 31 1
245.2161 31 1
245.2183 102 5
245.2205 143 7
245.2227 92 4
245.2249 41 2
245.2271 61 3
245.2293 92 4
245.2316 71 3
245.2338 51 2
245.236 71 3
245.2382 31 1
245.2404 31 1
245.2426 31 1
245.2448 31 1
245.2492 20 1
257.211 20 1
257.2155 20 1
257.2178 20 1
257.2201 31 1
257.2224 20 1
257.2246 20 1
257.2269 41 2
257.2291 51 2
257.2314 31 1
257.2337 41 2
257.2359 71 3
257.2382 20 1
257.2404 20 1
259.0086 82 4
259.0109 154 7
259.0132 144 7
259.0154 225 10
259.0177 267 12
259.02 225 10
259.0222 318 15
259.0245 216 10
259.0268 296 14
259.0291 153 7
259.0313 123 6
259.0336 72 3
259.0359 92 4
259.0381 31 1
259.0404 20 1
263.1945 20 1
265.2564 20 1
271.2045 31 1
271.2138 20 1
273.2042 20 1
273.2088 51 2
273.2112 61 3
273.2135 51 2
273.2159 82 4
273.2182 92 4
273.2205 61 3
273.2228 71 3
273.2252 61 3
273.2275 153 7
273.2298 61 3
273.2321 51 2
273.2345 41 2
275.2112 20 1
275.2135 20 1
275.2206 31 1
275.2229 31 1
275.2253 41 2
275.2276 61 3
275.2299 102 5
275.2323 163 7
275.2346 245 11
275.2369 173 8
275.2393 133 6
275.2416 184 8
275.244 153 7
275.2463 184 8
275.2486 92 4
275.251 41 2
275.2533 71 3
275.2557 31 1
275.258 31 1
282.3635 20 1
282.3825 41 2
282.3872 20 1
282.3896 31 1
282.4418 23 1
283.194 21 1
283.1964 20 1
283.2035 20 1
283.213 46 2
283.2225 23 1
283.2249 23 1
283.2272 44 2
283.232 11 1
283.2367 58 3
283.2391 59 3
283.2415 154 7
283.2438 166 8
283.2462 312 14
283.2486 469 21
283.2509 789 36
283.2533 1175 54
283.2557 1815 83
283.2581 2197 101
283.2605 2550 117
283.2628 2886 132
283.2652 2676 123
283.2676 2741 126
283.27 2456 112
283.2723 2042 94
283.2747 1396 64
283.2771 928 43
283.2794 449 21
283.2818 333 15
283.2842 251 11
283.2866 139 6
283.289 103 5
283.2913 51 2
283.2961 13 1
283.3008 24 1
283.3222 13 1
283.4006 13 1
283.6928 12 1
283.719 13 1
283.7285 13 1
283.8426 11 1
284.2563 20 1
284.2587 31 1
284.2611 51 2
284.2635 71 3
284.2659 31 1
284.2682 41 2
284.2706 61 3
284.273 82 4
284.2754 20 1
284.2777 51 2
284.2825 20 1
289.1972 20 1
289.1996 31 1
289.202 31 1
289.2043 31 1
289.2068 71 3
289.2092 92 4
289.2115 82 4
289.214 122 6
289.2164 224 10
289.2188 82 4
289.2212 102 5
289.2236 82 4
289.226 82 4
289.2284 61 3
289.2308 41 2
289.2332 41 2
289.2379 41 2
291.2307 31 1
291.2331 20 1
291.2355 20 1
291.2379 41 2
293.2375 21 1
296.1076 21 1
296.1174 21 1
297.0188 62 3
297.0213 84 4
297.0237 156 7
297.0261 114 5
297.0286 252 12
297.031 251 11
297.0334 325 15
297.0359 397 18
297.0383 324 15
297.0407 198 9
297.0432 294 13
297.0456 270 12
297.048 250 11
297.0504 187 9
297.0529 92 4
297.0553 31 1
297.0577 21 1
297.0602 31 1
297.0626 21 1
297.065 42 2
297.0675 20 1
298.0386 11 1
298.0483 20 1
298.0508 20 1
299.2675 21 1
299.7632 21 1
300.8342 21 1
300.9713 21 1
301.1891 52 2
301.1916 21 1
301.1941 62 3
301.1965 62 3
301.1989 116 5
301.2014 115 5
301.2039 180 8
301.2063 298 14
301.2087 330 15
301.2112 509 23
301.2137 426 20
301.2161 416 19
301.2185 437 20
301.221 511 23
301.2234 446 20
301.2259 476 22
301.2283 244 11
301.2308 74 3
301.2332 85 4
301.2357 85 4
301.2381 53 2
301.2406 43 2
301.2455 31 1
301.2479 11 1
301.7771 11 1
302.2136 31 1
302.216 31 1
302.2209 20 1
302.2234 11 1
302.2283 20 1
315.0255 31 1
315.028 31 1
315.0305 51 2
315.033 31 1
315.0355 71 3
315.038 71 3
315.0405 153 7
315.043 143 7
315.0455 153 7
315.048 122 6
315.0505 163 7
315.053 143 7
315.0555 224 10
315.058 173 8
315.0605 61 3
315.063 51 2
315.0656 41 2
315.0681 31 1
315.0731 20 1
317.1955 20 1
317.198 31 1
317.2005 20 1
317.203 41 2
317.2055 31 1
317.208 31 1
317.2155 41 2
317.2181 51 2
317.2206 20 1
317.2231 20 1
317.2256 31 1
318.2115 20 1
318.2165 20 1
318.2216 82 4
318.2241 31 1
318.2266 20 1
318.2291 20 1
318.2316 20 1
318.2342 51 2
318.2367 31 1
318.2417 20 1
318.2467 20 1
318.3625 26 1
318.5967 25 1
318.6093 24 1
318.6899 24 1
319.1939 25 1
319.1964 12 1
319.1989 44 2
319.2014 119 5
319.2039 239 11
319.2065 436 20
319.209 884 40
319.2115 1128 52
319.2141 1476 68
319.2166 2306 106
319.2191 3264 150
319.2216 4050 186
319.2241 4684 215
319.2267 5622 258
319.2292 5106 234
319.2317 5078 233
319.2342 4805 220
319.2367 3272 150
319.2393 2448 112
319.2418 1271 58
319.2443 1099 50
319.2468 682 31
319.2493 397 18
319.2519 216 10
319.2544 177 8
319.2569 43 2
319.2594 53 2
319.2619 60 3
319.2645 31 1
319.3628 16 1
319.393 15 1
319.5418 15 1
319.6226 14 1
320.0844 14 1
320.203 16 1
320.2081 31 1
320.2156 20 1
320.2182 51 2
320.2207 92 4
320.2232 122 6
320.2257 143 7
320.2282 51 2
320.2308 102 5
320.2333 92 4
320.2358 92 4
320.2383 122 6
320.2409 61 3
320.2434 41 2
320.2459 92 4
320.251 31 1
320.2712 20 1
321.6336 20 1
332.7276 20 1
417.9537 32 1
417.9566 43 2
418.961 22 1
419.2123 31 1
419.221 54 2
419.2267 54 2
419.2296 145 7
419.2325 177 8
419.2354 182 8
419.2383 361 17
419.2412 525 24
419.2441 694 32
419.247 837 38
419.2499 999 46
419.2527 1125 52
419.2556 1264 58
419.2585 1496 69
419.2614 1228 56
419.2643 1169 54
419.2672 1074 49
419.2701 848 39
419.273 786 36
419.2759 389 18
419.2788 320 15
419.2816 171 8
419.2845 159 7
419.2874 114 5
419.2903 91 4
419.2932 44 2
419.299 23 1
419.3019 11 1
419.3076 11 1
419.3394 12 1
420.0939 12 1
420.2009 11 1
420.2356 31 1
420.2414 20 1
420.2443 20 1
420.253 20 1
420.2559 20 1
420.2646 22 1
420.2732 51 2
420.2761 31 1
420.2819 41 2
437.2412 20 1
437.2441 31 1
437.2471 31 1
437.25 41 2
437.253 71 3
437.256 71 3
437.2589 41 2
437.2618 112 5
437.2648 184 8
437.2677 143 7
437.2707 102 5
437.2737 112 5
437.2766 112 5
437.2795 92 4
437.2825 51 2
437.2855 51 2
437.2884 51 2
437.2914 41 2
437.2943 20 1
437.3179 21 1
438.2656 21 1
447.3271 21 1
455.1829 21 1
455.1859 41 2
455.1889 31 1
455.1919 41 2
455.1949 93 4
455.1979 104 5
455.201 168 8
455.204 114 5
455.207 231 11
455.21 189 9
455.213 316 14
455.216 307 14
455.219 339 16
455.222 340 16
455.225 278 13
455.2281 329 15
455.2311 429 20
455.2341 310 14
455.2371 182 8
455.2401 96 4
455.2431 107 5
455.2461 129 6
455.2491 53 2
455.2552 11 1
455.2581 63 3
455.2642 11 1
456.21 20 1
456.213 20 1
456.2191 20 1
456.2281 11 1
456.2311 31 1
456.2401 31 1
473.2244 20 1
486.2597 20 1
493.0442 20 1
500.2891 20 1
501.3216 20 1
502.643 20 1
502.7537 20 1
503.0005 20 1
503.355 20 1
510.7483 20 1
525.2826 31 1
525.2858 20 1
525.2988 20 1
525.3149 20 1
526.2208 20 1
526.836 20 1
532.0468 31 1
532.2778 20 1
552.831 20 1
579.4826 20 1
579.4996 20 1
580.7332 22 1
581.2332 31 1
581.2535 73 3
581.2604 44 2
581.2637 34 2
581.2672 44 2
581.2706 91 4
581.274 90 4
581.2773 193 9
581.2808 360 16
581.2842 297 14
581.2875 412 19
581.291 647 30
581.2944 699 32
581.2978 910 42
581.3011 1102 50
581.3046 999 46
581.308 1217 56
581.3114 1235 57
581.3148 1160 53
581.3182 1365 63
581.3216 1058 48
581.325 1134 52
581.3284 1053 48
581.3318 1015 46
581.3352 712 33
581.3386 479 22
581.342 500 23
581.3454 138 6
581.3488 139 6
581.3522 104 5
581.3556 138 6
581.3624 47 2
581.3658 11 1
581.3692 22 1
581.3726 34 2
581.3828 23 1
581.5189 20 1
581.7707 12 1
582.2916 51 2
582.3018 41 2
582.3052 20 1
582.3085 31 1
582.312 64 3
582.3188 61 3
582.3222 41 2
582.3256 20 1
582.329 31 1
582.3324 20 1
582.363 21 1
597.4448 20 1
598.2831 21 1
598.5558 21 1
599.2672 31 1
599.2706 20 1
599.274 41 2
599.2775 62 3
599.2809 52 2
599.2844 93 4
599.2878 94 4
599.2913 65 3
599.2948 205 9
599.2982 237 11
599.3017 355 16
599.3051 356 16
599.3086 498 23
599.3121 379 17
599.3155 379 17
599.319 369 17
599.3224 574 26
599.3259 586 27
599.3293 529 24
599.3328 433 20
599.3362 411 19
599.3397 486 22
599.3431 258 12
599.3466 293 13
599.35 194 9
599.3535 118 5
599.3569 76 3
599.3604 65 3
599.3638 64 3
599.3673 11 1
599.3708 33 2
599.3742 20 1
599.3777 21 1
599.3812 11 1
600.3004 11 1
600.3073 31 1
600.3107 20 1
600.3211 20 1
600.3488 20 1
610.5942 21 1
615.2086 21 1
615.3031 21 1
617.2156 31 1
617.2226 21 1
617.2261 31 1
617.2331 62 3
617.2366 105 5
617.2401 52 2
617.2436 104 5
617.2471 135 6
617.2506 126 6
617.2542 211 10
617.2576 242 11
617.2612 284 13
617.2646 413 19
617.2681 394 18
617.2717 255 12
617.2751 488 22
617.2787 413 19
617.2822 403 18
617.2857 330 15
617.2892 341 16
617.2927 223 10
617.2962 224 10
617.2997 159 7
617.3032 160 7
617.3067 181 8
617.3102 95 4
617.3137 85 4
617.3172 63 3
617.3207 42 2
617.3278 53 2
617.3312 20 1
617.7661 11 1
618.2676 20 1
618.2817 31 1
618.2887 20 1
635.2617 31 1
635.2652 20 1
635.2688 20 1
635.2723 41 2
635.2759 41 2
635.2794 61 3
635.283 61 3
635.2866 20 1
635.2901 31 1
635.2936 31 1
635.2972 20 1
635.3008 82 4
635.3043 31 1
635.3079 41 2
635.3115 31 1
635.315 31 1
635.3221 20 1
637.2013 20 1
739.4644 20 1
739.4681 20 1
739.472 20 1
739.4758 20 1
739.4797 31 1
739.4835 20 1
739.4874 41 2
739.4912 31 1
739.4951 31 1
739.4988 41 2
739.5027 61 3
739.5065 61 3
739.5104 82 4
739.5142 31 1
739.5181 20 1
739.5219 31 1
739.5258 51 2
739.5295 51 2
739.5334 20 1
739.5372 20 1
739.5449 20 1
741.4993 20 1
897.374 20 1
898.3422 20 1
898.6171 20 1
898.6298 20 1
898.6383 20 1
898.6467 31 1
898.6509 31 1
898.6552 41 2
898.6594 31 1
898.6636 31 1
898.6679 82 4
898.6721 103 5
898.6763 83 4
898.6805 104 5
898.6848 176 8
898.689 124 6
898.6932 93 4
898.6975 93 4
898.7017 125 6
898.7059 207 9
898.7102 124 6
898.7144 176 8
898.7186 115 5
898.7229 124 6
898.7271 72 3
898.7313 165 8
898.7355 102 5
898.7398 62 3
898.744 93 4
898.7482 112 5
898.7525 51 2
898.7567 41 2
898.7609 92 4
898.7652 163 7
898.7694 51 2
898.7778 41 2
898.7821 20 1
898.7863 31 1
898.7905 31 1
898.8032 20 1
898.8075 31 1
898.8117 20 1
898.8286 20 1
898.8752 20 1
899.4971 20 1
899.658 20 1
899.6664 31 1
899.7045 20 1
899.7087 20 1
899.7172 31 1
899.7383 20 1
899.7552 20 1
899.8018 20 1
899.8145 20 1
900.1362 20 1
900.1912 20 1
900.1955 20 1
900.2082 20 1
900.2167 20 1
900.314 20 1
900.3225 20 1
900.3267 20 1
900.386 20 1
900.4199 20 1
900.4664 20 1
900.4749 31 1
900.4791 20 1
900.4834 20 1
900.5088 20 1
900.5384 20 1
900.5596 20 1
900.5807 20 1
900.5892 20 1
900.5934 20 1
900.6019 31 1
900.6231 31 1
900.6273 20 1
900.6316 20 1
900.6528 20 1
900.6697 20 1
900.6866 20 1
900.7162 20 1
900.8475 20 1
900.9026 20 1
901.1101 20 1
901.1186 20 1
901.2753 20 1
901.3346 20 1
901.3389 31 1
901.3643 20 1
901.3685 85 4
901.3727 65 3
901.3812 101 5
901.3854 20 1
901.4151 41 2
901.4532 20 1
901.4871 71 3
901.4913 246 11
901.4956 579 27
901.4998 767 35
901.5041 1649 76
901.5083 2950 135
901.5126 3738 171
901.5168 5132 235
901.521 7506 344
901.5253 9690 444
901.5295 12003 550
901.5338 18190 833
901.538 19035 872
901.5422 18328 840
901.5464 15575 713
901.5507 14571 667
901.5549 17752 813
901.5591 21335 977
901.5634 19567 896
901.5676 21810 999
901.5718 19830 908
901.5761 16591 760
901.5803 10944 501
901.5846 6141 281
901.5888 2483 114
901.593 1282 59
901.5973 574 26
901.6015 227 10
901.6058 126 6
901.61 142 7
901.6143 71 3
901.6227 35 2
901.627 35 2
902.0718 55 3
902.0761 90 4
902.0803 55 3
902.0845 66 3
902.0888 47 2
902.1736 20 1
902.1905 35 2
902.3177 20 1
902.3982 20 1
902.466 51 2
902.483 22 1
902.4872 23 1
902.4915 70 3
902.4957 84 4
902.4999 171 8
902.5042 275 13
902.5084 390 18
902.5126 365 17
902.5168 786 36
902.5211 629 29
902.5253 895 41
902.5296 1012 46
902.5338 1414 65
902.5381 1637 75
902.5423 1517 69
902.5466 1817 83
902.5508 2049 94
902.555 2242 103
902.5593 2141 98
902.5635 2068 95
902.5677 2352 108
902.572 1980 91
902.5762 2266 104
902.5804 1748 80
902.5847 1157 53
902.5889 1135 52
902.5931 967 44
902.5974 761 35
902.6016 356 16
902.6059 345 16
902.6101 261 12
902.6144 222 10
902.6186 169 8
902.6229 77 4
902.6271 92 4
902.6313 93 4
902.6356 24 1
902.6398 14 1
902.644 13 1
902.6483 39 2
902.767 20 1
902.7839 24 1
902.7966 20 1
902.9747 20 1
903.0383 20 1
903.0425 20 1
903.0638 31 1
903.0723 20 1
903.1061 20 1
903.1104 20 1
903.1443 20 1
903.2122 20 1
903.2504 20 1
903.2631 20 1
903.4581 20 1
903.4751 20 1
903.509 20 1
903.5302 20 1
903.5641 20 1
903.5811 20 1
903.7296 31 1
903.7593 20 1
903.8865 31 1
903.9205 20 1
903.9332 20 1
903.9417 20 1
904.052 31 1
904.1538 20 1
904.2386 20 1
904.2514 31 1
904.5612 20 1
904.5739 20 1
904.9261 20 1
905.2742 20 1
905.3931 20 1
905.6011 20 1
905.6139 20 1
905.6733 20 1
905.72 20 1
905.8304 20 1
905.8347 20 1
905.8942 20 1
905.8984 20 1
905.9069 20 1
906.4166 20 1
907.2111 20 1
907.3386 20 1
907.4958 20 1
907.5214 31 1
907.5596 20 1
907.8997 20 1
908.4653 20 1
909.3543 20 1
909.6351 20 1
911.4617 20 1
913.0726 20 1
913.7378 20 1
914.2625 20 1
915.5898 20 1
//
