MassBank Record: MSBNK-RIKEN_IMS-LQA00137
ACCESSION: MSBNK-RIKEN_IMS-LQA00137
RECORD_TITLE: PC(18:1/15-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$NAME: PC(18:1/15-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H82NO9P
CH$EXACT_MASS: 824.136
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCCC
CH$IUPAC: InChI=1S/C46H82NO9P/c1-6-8-10-11-12-13-14-15-16-17-20-23-26-29-33-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-34-30-27-24-21-18-19-22-25-28-32-36-43(48)35-31-9-7-2/h15-16,18-19,24-25,27-28,32,36,43-44,48H,6-14,17,20-23,26,29-31,33-35,37-42H2,1-5H3/b16-15-,19-18-,27-24-,28-25-,36-32+
CH$LINK: INCHIKEY
IRVOVWWCBGICKN-MCICTNEWSA-N
CH$LINK: PUBCHEM
CID:134739182
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 882.5865727
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-0a4i-0021000090-7bfee029694ac3a5055e
PK$NUM_PEAK: 167
PK$PEAK: m/z int. rel.int.
168.0385 10 24
175.1447 20 47
175.1466 15 35
175.1485 10 24
175.1503 31 73
175.1522 20 47
198.5712 10 24
219.1292 10 24
219.1334 31 73
219.1355 36 85
219.1375 26 61
219.1396 26 61
219.1438 20 47
219.1459 10 24
219.148 26 61
253.2153 15 35
257.2186 15 35
257.2231 20 47
257.2254 36 85
257.2276 10 24
257.2299 41 97
257.2321 10 24
257.2412 10 24
275.24 10 24
281.225 15 35
281.2274 10 24
281.2297 15 35
281.2321 26 61
281.2345 51 120
281.2368 41 97
281.2392 26 61
281.2415 107 253
281.2439 92 217
281.2463 102 241
281.2487 148 350
281.251 117 276
281.2534 97 229
281.2557 82 194
281.2581 77 182
281.2605 51 120
281.2628 56 132
281.2652 41 97
281.2676 15 35
281.27 20 47
281.2747 10 24
301.1972 15 35
301.2021 20 47
301.2046 20 47
301.207 36 85
301.2095 36 85
301.2119 26 61
301.2144 26 61
301.2168 26 61
301.2193 51 120
301.2217 26 61
301.2242 10 24
301.2266 36 85
301.2291 10 24
301.2339 20 47
319.2072 26 61
319.2097 46 109
319.2122 15 35
319.2148 41 97
319.2173 26 61
319.2198 77 182
319.2223 92 217
319.2249 112 265
319.2274 97 229
319.2299 128 302
319.2324 77 182
319.2349 56 132
319.2374 122 288
319.24 56 132
319.2425 51 120
319.245 26 61
319.2627 10 24
320.2214 10 24
347.2684 10 24
506.307 20 47
506.3102 26 61
506.3134 10 24
506.3165 10 24
506.3261 36 85
506.3293 15 35
506.3324 15 35
506.3388 26 61
506.3419 20 47
737.4669 15 35
737.4745 15 35
737.4783 15 35
737.4822 15 35
737.486 10 24
737.4898 10 24
737.4937 10 24
805.9894 10 24
808.4788 20 47
808.4828 31 73
808.4869 36 85
808.4909 21 50
808.4949 36 85
808.4989 57 135
808.5029 78 184
808.507 47 111
808.5109 57 135
808.515 172 406
808.519 121 286
808.523 131 309
808.527 212 501
808.531 243 574
808.535 196 463
808.539 309 730
808.543 361 853
808.5471 352 831
808.5511 332 784
808.5551 314 742
808.5591 369 871
808.5631 423 999
808.5671 327 772
808.5711 332 784
808.5751 283 668
808.5792 230 543
808.5832 225 531
808.5872 214 505
808.5912 177 418
808.5952 150 354
808.5992 107 253
808.6032 75 177
808.6072 59 139
808.6113 63 149
808.6152 26 61
808.6193 17 40
808.6233 32 76
808.6273 11 26
808.6393 10 24
809.5263 10 24
809.5303 10 24
809.5624 10 24
809.5665 20 47
809.5745 10 24
809.5825 20 47
809.5986 10 24
823.4963 10 24
823.5409 10 24
882.5239 10 24
882.5365 10 24
882.5449 15 35
882.5491 10 24
882.5616 31 73
882.5659 15 35
882.5701 46 109
882.5742 10 24
882.5784 26 61
882.5826 31 73
882.5868 46 109
882.591 31 73
882.5952 26 61
882.5994 31 73
882.6036 31 73
882.6078 36 85
882.6119 31 73
882.6204 31 73
882.6245 15 35
882.6287 26 61
882.6329 15 35
882.6371 10 24
882.6413 15 35
882.6455 15 35
//
system version 2.2.6-SNAPSHOT