MassBank Record: MSBNK-RIKEN_IMS-LQA00170
ACCESSION: MSBNK-RIKEN_IMS-LQA00170
RECORD_TITLE: PE(15:1e/12-HETE); LC-ESI-QTOF; MS2
DATE: 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$NAME: PE(15:1e/12-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C40H72NO8P
CH$EXACT_MASS: 725.991
CH$SMILES: CCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCCC
CH$IUPAC: InChI=1S/C40H72NO8P/c1-3-5-7-9-11-12-13-14-15-18-21-25-29-34-46-36-39(37-48-50(44,45)47-35-33-41)49-40(43)32-28-24-20-17-16-19-23-27-31-38(42)30-26-22-10-8-6-4-2/h17,19-20,22-23,26-27,29,31,34,38-39,42H,3-16,18,21,24-25,28,30,32-33,35-37,41H2,1-2H3,(H,44,45)/b20-17-,23-19-,26-22-,31-27+,34-29-
CH$LINK: INCHIKEY
MDSDCJNKKDKVDX-XLMVIXSKSA-N
CH$LINK: PUBCHEM
CID:134749089
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 724.4922788
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00di-0115200900-659afe6a48c39306ebd5
PK$NUM_PEAK: 216
PK$PEAK: m/z int. rel.int.
78.96049 2 28
107.0887 2 28
135.1163 2 28
135.1262 2 28
139.1129 2 28
140.008 4 56
140.013 3 42
145.1021 2 28
163.1021 2 28
163.1057 2 28
163.1129 3 42
163.1147 3 42
163.1201 2 28
179.0993 9 127
179.1012 7 98
179.103 3 42
179.1049 6 84
179.1068 10 141
179.1087 14 197
179.1106 13 183
179.1125 8 113
179.1144 12 169
179.1163 5 70
179.1181 4 56
179.1219 3 42
179.1276 2 28
180.1242 2 28
196.0343 2 28
196.0363 2 28
196.0382 3 42
196.0402 2 28
196.0422 2 28
196.0442 2 28
203.1765 2 28
203.1866 2 28
208.1033 2 28
208.1073 6 84
208.1094 3 42
208.1134 3 42
208.1155 2 28
208.1196 2 28
225.2153 4 56
225.2195 4 56
225.2216 2 28
225.2259 2 28
228.2065 2 28
251.2029 2 28
255.2195 2 28
255.224 3 42
255.2331 2 28
255.2353 3 42
255.2376 4 56
255.2398 4 56
255.2443 2 28
257.2115 3 42
257.2138 2 28
257.2161 5 70
257.2183 7 98
257.2206 10 141
257.2228 2 28
257.2251 5 70
257.2274 2 28
257.2296 9 127
257.2319 4 56
257.2342 8 113
257.2364 5 70
257.2387 10 141
257.2409 3 42
269.2103 2 28
281.2413 2 28
281.246 2 28
281.2531 4 56
287.1975 2 28
301.1944 2 28
301.1993 3 42
301.2043 6 84
301.2067 10 141
301.2091 6 84
301.2116 10 141
301.2141 7 98
301.2165 6 84
301.2189 4 56
301.2214 11 155
301.2238 8 113
301.2263 7 98
301.2287 5 70
301.2312 4 56
301.2336 4 56
301.2361 2 28
305.2188 3 42
319.1967 2 28
319.1992 2 28
319.2043 6 84
319.2068 11 155
319.2094 18 253
319.2119 18 253
319.2144 18 253
319.2169 24 338
319.2194 28 394
319.222 36 507
319.2245 53 746
319.227 38 535
319.2295 54 760
319.232 31 436
319.2345 42 591
319.2371 33 464
319.2396 25 352
319.2421 18 253
319.2446 7 98
319.2472 9 127
319.2497 6 84
319.2522 4 56
319.2547 3 42
319.2623 3 42
331.2317 2 28
361.2039 2 28
404.2366 2 28
404.2395 4 56
404.2423 3 42
404.2451 4 56
404.248 8 113
404.2508 8 113
404.2537 9 127
404.2565 4 56
404.2593 3 42
404.2621 2 28
404.265 2 28
404.2678 2 28
404.2707 2 28
404.2763 4 56
404.2849 2 28
404.2905 2 28
422.2367 3 42
422.2425 2 28
422.2454 5 70
422.2483 4 56
422.2512 4 56
422.2541 11 155
422.257 9 127
422.2599 13 183
422.2628 14 197
422.2657 15 211
422.2686 18 253
422.2715 19 267
422.2744 17 239
422.2773 9 127
422.2802 11 155
422.2831 7 98
422.286 7 98
422.2889 8 113
422.2918 5 70
422.2947 3 42
422.2976 3 42
422.3063 2 28
531.3403 2 28
613.3684 2 28
613.3964 2 28
642.379 2 28
642.3861 2 28
648.3973 2 28
650.4468 2 28
692.3766 3 42
692.384 2 28
722.2184 2 28
724.3624 2 28
724.3776 2 28
724.3965 2 28
724.4155 3 42
724.4193 4 56
724.4307 5 70
724.4345 4 56
724.4383 5 70
724.4421 11 155
724.4459 6 84
724.4497 10 141
724.4535 11 155
724.4573 19 267
724.4611 18 253
724.4649 30 422
724.4687 35 492
724.4725 33 464
724.4763 36 507
724.4801 45 633
724.4839 35 492
724.4877 46 647
724.4915 51 718
724.4953 50 704
724.4991 71 999
724.5029 55 774
724.5067 55 774
724.5105 56 788
724.5143 50 704
724.5181 36 507
724.5219 25 352
724.5257 28 394
724.5295 23 324
724.5333 17 239
724.537 9 127
724.5408 8 113
724.5447 10 141
724.5485 7 98
724.556 2 28
724.5637 2 28
724.5674 2 28
725.4033 2 28
725.4489 3 42
725.4641 3 42
725.4678 3 42
725.4869 2 28
725.4907 2 28
725.4944 4 56
725.4982 3 42
725.5096 5 70
725.5135 2 28
725.5211 2 28
725.5363 2 28
//