MassBank Record: MSBNK-RIKEN_IMS-LQA00371
ACCESSION: MSBNK-RIKEN_IMS-LQA00371
RECORD_TITLE: PI(18:1e/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$NAME: PI(18:1e/20-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C47H83O13P
CH$EXACT_MASS: 886.557132
CH$SMILES: CCCCCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCO
CH$IUPAC: InChI=1S/C47H83O13P/c1-2-3-4-5-6-7-8-9-10-16-19-22-25-28-31-34-37-57-38-40(39-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)35-32-29-26-23-20-17-14-12-11-13-15-18-21-24-27-30-33-36-48/h11,13-14,17-18,21,23,26,34,37,40,42-48,50-54H,2-10,12,15-16,19-20,22,24-25,27-33,35-36,38-39H2,1H3,(H,55,56)/b13-11-,17-14-,21-18-,26-23-,37-34-
CH$LINK: INCHIKEY
IREMXRJEWAASIQ-CNQVUORDSA-N
CH$LINK: PUBCHEM
CID:134739128
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 885.5498532
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00kr-0036320090-db29c94273e99baef891
PK$NUM_PEAK: 231
PK$PEAK: m/z int. rel.int.
78.94932 12 33
78.95431 24 66
78.95555 12 33
78.9568 36 99
78.95804 36 99
78.95929 12 33
78.96054 12 33
78.96178 24 66
78.96303 12 33
89.02048 12 33
89.0218 12 33
89.02445 12 33
89.02577 24 66
96.96461 12 33
96.96737 12 33
96.97013 12 33
135.1174 24 66
147.1174 24 66
152.9911 12 33
152.9946 12 33
163.075 12 33
163.084 12 33
191.1073 12 33
191.1093 12 33
203.1755 12 33
203.1835 12 33
205.1113 12 33
205.1153 12 33
206.6387 12 33
206.6447 12 33
209.869 36 99
217.113 12 33
217.1274 12 33
218.6283 24 66
222.3227 12 33
222.3269 12 33
222.9924 12 33
222.9966 36 99
222.9987 12 33
223.0008 24 66
223.005 12 33
234.4112 12 33
234.4155 12 33
240.2514 24 66
240.989 12 33
240.9998 12 33
241.0042 60 165
241.0064 166 456
241.0086 76 209
241.0107 95 261
241.0129 63 173
241.0151 71 195
241.0173 48 132
241.0195 90 247
241.0216 24 66
241.0282 12 33
241.0303 12 33
245.227 12 33
245.2292 12 33
245.2336 12 33
247.243 12 33
247.2452 12 33
247.2496 12 33
248.1016 12 33
248.1038 12 33
253.2087 12 33
253.2109 12 33
253.2131 12 33
253.2176 24 66
253.2243 12 33
257.2216 12 33
257.2261 12 33
259.0265 12 33
259.0287 12 33
259.031 12 33
271.2021 12 33
271.2114 12 33
273.213 12 33
273.2177 12 33
273.22 12 33
273.2223 36 99
273.2269 12 33
275.222 12 33
275.2243 12 33
275.229 12 33
275.2336 24 66
275.236 12 33
275.2383 36 99
275.2406 12 33
289.2047 12 33
289.2166 12 33
289.219 24 66
289.2237 24 66
289.2261 12 33
301.1949 12 33
301.1974 12 33
301.1998 12 33
301.2071 36 99
301.2095 24 66
301.212 64 176
301.2144 36 99
301.2168 60 165
301.2193 36 99
301.2217 60 165
301.2242 12 33
319.1632 12 33
319.1933 12 33
319.2058 36 99
319.2083 24 66
319.2108 94 258
319.2133 64 176
319.2159 147 403
319.2184 156 428
319.2209 292 801
319.2234 285 782
319.2259 304 834
319.2284 275 755
319.2309 246 675
319.2334 117 321
319.2359 148 406
319.2384 73 200
319.2409 84 231
319.2434 48 132
319.2459 12 33
319.2484 59 162
319.2635 12 33
320.224 12 33
320.2265 12 33
403.2327 24 66
403.2355 36 99
403.2383 12 33
403.2411 36 99
403.2439 48 132
403.2468 36 99
403.2496 101 277
403.2524 107 294
403.2552 144 395
403.258 173 475
403.2608 192 527
403.2636 127 349
403.2664 84 231
403.2693 78 214
403.2721 24 66
403.2749 48 132
403.2777 24 66
403.2805 36 99
403.2834 24 66
421.2488 12 33
421.2603 12 33
421.2632 12 33
421.2718 12 33
421.2804 12 33
489.2731 12 33
489.3072 12 33
501.425 12 33
501.4344 12 33
525.8448 12 33
525.8512 12 33
537.851 12 33
537.8543 12 33
565.2906 36 99
565.2939 12 33
565.2973 24 66
565.3007 36 99
565.304 24 66
565.3073 36 99
565.3107 48 132
565.314 36 99
565.3173 24 66
565.3207 63 173
565.3273 36 99
565.3307 12 33
565.334 36 99
565.3373 12 33
583.2751 12 33
583.2988 36 99
583.3056 12 33
583.309 48 132
583.3124 12 33
583.3158 12 33
583.3192 68 187
583.3259 24 66
583.3293 24 66
583.3361 24 66
583.3395 24 66
583.3497 12 33
583.3564 24 66
583.3666 12 33
723.481 12 33
723.5074 12 33
781.5041 12 33
781.5119 12 33
781.5433 12 33
882.707 12 33
882.732 12 33
882.7487 12 33
885.4594 12 33
885.4844 12 33
885.4969 24 66
885.5011 24 66
885.5053 36 99
885.5136 24 66
885.5178 88 242
885.522 67 184
885.5261 80 220
885.5303 268 736
885.5345 248 681
885.5387 303 832
885.5428 267 733
885.547 274 752
885.5512 364 999
885.5554 324 889
885.5596 296 812
885.5637 245 672
885.5679 156 428
885.5721 178 489
885.5762 59 162
885.5804 82 225
885.5846 63 173
885.5887 59 162
885.593 36 99
885.5971 47 129
885.6013 24 66
885.6055 12 33
885.6389 12 33
886.5949 12 33
886.6367 12 33
886.762 12 33
886.7703 12 33
890.9016 12 33
890.9351 12 33
//