MassBank Record: MSBNK-RIKEN_IMS-LQA00159
ACCESSION: MSBNK-RIKEN_IMS-LQA00159
RECORD_TITLE: PC(18:2/12-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$NAME: PC(18:2/12-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H80NO9P
CH$EXACT_MASS: 821.557067
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCCC
CH$IUPAC: InChI=1S/C46H80NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-25-29-33-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-34-30-26-23-22-24-28-32-36-43(48)35-31-27-13-11-9-7-2/h14-15,17-18,23-24,26-28,31-32,36,43-44,48H,6-13,16,19-22,25,29-30,33-35,37-42H2,1-5H3/b15-14-,18-17-,26-23-,28-24-,31-27-,36-32+
CH$LINK: INCHIKEY
PQBSWTMKYDZBIT-NEXMTLNMSA-N
CH$LINK: PUBCHEM
CID:134758937
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 880.5709227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-0a4i-0011000090-32f60486b09ffb5e65f0
PK$NUM_PEAK: 309
PK$PEAK: m/z int. rel.int.
78.96525 2 12
163.1128 2 12
168.0383 2 12
168.0402 3 18
168.0475 2 12
168.0493 3 18
168.0511 2 12
179.0916 2 12
179.0973 3 18
179.0992 4 24
179.1011 10 59
179.103 6 36
179.1049 6 36
179.1068 2 12
179.1086 8 48
179.1105 9 54
179.1124 3 18
179.1143 4 24
179.1162 5 30
179.1181 2 12
179.1294 2 12
207.103 2 12
208.0992 2 12
208.1012 3 18
208.1094 5 30
208.1135 5 30
208.1175 2 12
224.067 2 12
224.0691 3 18
224.0712 4 24
224.0755 3 18
257.2185 3 18
257.2207 2 12
257.223 5 30
257.2298 6 36
257.2343 4 24
257.2366 2 12
257.2388 2 12
275.2376 2 12
275.2516 2 12
279.2055 2 12
279.2079 2 12
279.2102 3 18
279.2126 3 18
279.2149 5 30
279.2173 9 54
279.2196 18 107
279.222 21 125
279.2244 25 149
279.2267 35 208
279.2291 37 220
279.2314 37 220
279.2338 50 297
279.2361 32 190
279.2385 38 226
279.2408 23 137
279.2432 30 178
279.2456 16 95
279.2479 7 42
279.2503 8 48
279.2527 4 24
279.255 8 48
279.2574 2 12
279.2597 4 24
279.2621 4 24
279.2715 3 18
281.2273 2 12
281.2344 2 12
281.2368 2 12
281.2391 2 12
281.2415 3 18
281.2438 2 12
281.2462 4 24
281.2486 4 24
281.2509 5 30
281.2533 5 30
281.2557 5 30
281.2581 4 24
284.2618 2 12
301.1996 3 18
301.2045 3 18
301.207 6 36
301.2094 8 48
301.2119 10 59
301.2143 11 65
301.2168 9 54
301.2192 15 89
301.2216 6 36
301.2241 8 48
301.2266 5 30
301.229 5 30
301.2314 2 12
319.1945 2 12
319.1971 4 24
319.2021 3 18
319.2046 3 18
319.2072 5 30
319.2097 14 83
319.2122 18 107
319.2147 21 125
319.2173 30 178
319.2198 29 172
319.2223 46 274
319.2248 52 309
319.2273 46 274
319.2298 49 291
319.2324 51 303
319.2349 34 202
319.2374 30 178
319.2399 20 119
319.2425 27 161
319.245 10 59
319.2475 12 71
319.25 7 42
319.2525 4 24
320.2415 3 18
333.2458 2 12
415.2156 2 12
455.2107 2 12
486.2852 2 12
486.2884 2 12
486.2977 3 18
486.3008 2 12
486.3039 2 12
504.2805 3 18
504.2868 5 30
504.29 3 18
504.2932 2 12
504.2963 6 36
504.2995 8 48
504.3026 4 24
504.3058 6 36
504.309 11 65
504.3122 11 65
504.3153 9 54
504.3185 9 54
504.3217 6 36
504.3248 5 30
504.328 3 18
504.3312 5 30
504.3344 3 18
504.3375 2 12
504.3407 2 12
506.3135 5 30
506.3167 5 30
506.3199 3 18
506.3231 5 30
506.3262 2 12
506.3294 6 36
506.3326 2 12
506.3358 2 12
506.3389 4 24
506.3421 4 24
526.2733 2 12
526.2766 2 12
526.2863 3 18
526.2895 3 18
526.2927 2 12
526.2992 2 12
526.3121 2 12
544.3056 2 12
544.3089 2 12
544.3154 2 12
613.3803 2 12
640.8293 2 12
656.7791 2 12
667.4131 2 12
668.8099 2 12
694.4143 2 12
709.4455 2 12
735.4264 3 18
735.4379 3 18
735.4417 3 18
735.4456 5 30
735.4493 3 18
735.4532 3 18
735.457 7 42
735.4608 9 54
735.4647 2 12
735.4685 4 24
735.4723 3 18
735.4761 3 18
735.4876 2 12
735.4915 3 18
735.5068 2 12
761.5046 3 18
761.5124 2 12
806.4587 3 18
806.4626 3 18
806.4667 4 24
806.4706 5 30
806.4747 10 59
806.4787 11 65
806.4827 15 89
806.4867 11 65
806.4907 20 119
806.4947 33 196
806.4987 45 268
806.5027 47 279
806.5067 67 398
806.5107 64 381
806.5148 88 523
806.5187 100 595
806.5228 112 666
806.5268 150 892
806.5308 137 815
806.5348 133 791
806.5388 168 999
806.5428 133 791
806.5468 134 797
806.5508 144 856
806.5548 152 904
806.5588 121 720
806.5628 103 612
806.5668 105 624
806.5709 97 577
806.5749 66 392
806.5789 49 291
806.5829 44 262
806.5869 31 184
806.5909 23 137
806.5949 14 83
806.5989 13 77
806.6029 9 54
806.6069 10 59
806.6109 11 65
806.6149 8 48
806.619 2 12
806.6229 4 24
806.631 2 12
807.5168 5 30
807.5208 2 12
807.5248 2 12
807.5289 3 18
807.5328 5 30
807.5369 4 24
807.5409 6 36
807.5449 4 24
807.5489 4 24
807.5529 3 18
807.5569 3 18
807.5609 6 36
807.5649 2 12
807.569 5 30
807.5729 6 36
807.577 4 24
807.589 3 18
807.593 2 12
807.601 2 12
820.5357 3 18
820.5438 3 18
820.5479 2 12
820.5519 4 24
820.5559 3 18
820.56 2 12
820.5761 2 12
820.5802 3 18
820.5842 2 12
821.4696 2 12
821.4736 3 18
821.4818 3 18
821.4858 2 12
821.4979 2 12
821.502 3 18
821.5141 2 12
821.5222 3 18
821.5303 4 24
821.5505 3 18
880.4175 2 12
880.4719 2 12
880.5012 2 12
880.5054 6 36
880.5137 3 18
880.5179 5 30
880.5221 3 18
880.5263 5 30
880.5305 5 30
880.5347 5 30
880.5389 5 30
880.543 5 30
880.5472 6 36
880.5515 11 65
880.5556 13 77
880.5598 11 65
880.564 15 89
880.5682 14 83
880.5724 14 83
880.5765 11 65
880.5807 16 95
880.5849 9 54
880.5891 14 83
880.5933 13 77
880.5975 12 71
880.6017 10 59
880.6058 6 36
880.61 10 59
880.6143 7 42
880.6184 6 36
880.6226 6 36
880.6268 5 30
880.631 3 18
880.6352 5 30
880.6436 2 12
880.6645 2 12
880.6812 2 12
880.9576 3 18
881.4979 2 12
881.5147 4 24
881.5608 2 12
//