MassBank Record: MSBNK-RIKEN_IMS-LQA00034
ACCESSION: MSBNK-RIKEN_IMS-LQA00034
RECORD_TITLE: PC(16:0/13-HODE); 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$NAME: PC(16:0/13-HODE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C42H80NO9P
CH$EXACT_MASS: 773.557067
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C=C/C(O)CCCCC
CH$IUPAC: InChI=1S/C42H80NO9P/c1-6-8-10-11-12-13-14-15-16-19-22-25-29-33-41(45)49-37-40(38-51-53(47,48)50-36-35-43(3,4)5)52-42(46)34-30-26-23-20-17-18-21-24-28-32-39(44)31-27-9-7-2/h21,24,28,32,39-40,44H,6-20,22-23,25-27,29-31,33-38H2,1-5H3/b24-21-,32-28+
CH$LINK: INCHIKEY
YRNDWGBUIFZEKZ-CRWFHCLESA-N
CH$LINK: PUBCHEM
CID:134782369
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 832.5709227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-0a4j-0090000800-4a716a2703096404f06e
PK$NUM_PEAK: 597
PK$PEAK: m/z int. rel.int.
78.95776 31 4
78.95902 51 7
78.96153 41 5
78.96278 31 4
78.96403 31 4
78.96529 20 3
78.96779 31 4
78.96905 20 3
113.0932 20 3
141.0189 20 3
152.99 31 4
152.997 20 3
168.0341 20 3
168.036 20 3
168.0378 61 8
168.0396 112 15
168.0415 143 19
168.0433 112 15
168.0451 153 20
168.047 71 9
168.0488 102 13
168.0506 31 4
168.0524 41 5
168.0543 41 5
179.1366 20 3
179.1403 31 4
185.9188 20 3
189.8254 20 3
189.9032 21 3
192.1146 21 3
192.6782 21 3
193.1192 21 3
193.3663 21 3
194.5296 21 3
195.1204 11 1
195.1244 63 8
195.1263 62 8
195.1283 125 16
195.1303 219 29
195.1322 261 34
195.1342 368 48
195.1362 421 55
195.1382 558 73
195.1401 483 64
195.1421 316 42
195.1441 295 39
195.146 285 38
195.148 126 17
195.15 116 15
195.152 95 13
195.1539 11 1
195.1559 21 3
195.1598 21 3
195.1618 11 1
195.1638 11 1
195.1697 11 1
195.2683 11 1
201.012 20 3
224.0544 51 7
224.0587 51 7
224.0608 31 4
224.0629 143 19
224.065 133 18
224.0671 112 15
224.0692 153 20
224.0713 82 11
224.0734 82 11
224.0756 82 11
224.0777 82 11
224.0798 41 5
233.2433 20 3
242.0786 41 5
251.2392 31 4
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251.2437 20 3
254.4273 31 4
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254.4341 31 4
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254.4521 33 4
255.0894 23 3
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255.2089 11 1
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255.2157 376 50
255.2179 571 75
255.2202 806 106
255.2224 1395 184
255.2247 1834 242
255.2269 2865 377
255.2292 3468 457
255.2314 3874 510
255.2337 3381 445
255.2359 3370 444
255.2382 2676 352
255.2404 1765 232
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255.245 827 109
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255.2495 372 49
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255.263 51 7
255.2652 13 2
255.3058 13 2
255.4885 13 2
255.7208 13 2
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275.1377 21 3
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277.2035 253 33
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277.2152 627 83
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277.2317 148 19
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277.2434 11 1
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278.2099 20 3
281.2494 20 3
293.2053 20 3
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295.2019 99 13
295.2044 154 20
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295.2092 563 74
295.2116 943 124
295.2141 1774 234
295.2165 2864 377
295.2189 4645 612
295.2213 6023 793
295.2238 6635 874
295.2262 7050 929
295.2286 7533 992
295.231 6488 855
295.2335 5121 674
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295.2553 126 17
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295.2722 13 2
295.3935 15 2
295.476 16 2
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295.5609 15 2
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296.2162 20 3
296.221 41 5
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296.2283 61 8
296.2332 20 3
296.238 41 5
296.2404 20 3
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296.2963 20 3
296.7531 20 3
296.8139 20 3
297.6507 20 3
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309.2143 20 3
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309.2317 31 4
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309.2515 20 3
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406.2736 20 3
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