MassBank Record: MSBNK-RIKEN_IMS-LQA00087
ACCESSION: MSBNK-RIKEN_IMS-LQA00087
RECORD_TITLE: PC(16:1/18-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$NAME: PC(16:1/18-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C44H78NO9P
CH$EXACT_MASS: 795.541417
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC
CH$IUPAC: InChI=1S/C44H78NO9P/c1-6-8-9-10-11-12-13-16-20-23-26-29-32-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-33-30-27-24-21-18-15-14-17-19-22-25-28-31-34-41(46)7-2/h12-13,15,17-19,24-25,27-28,41-42,46H,6-11,14,16,20-23,26,29-40H2,1-5H3/b13-12-,18-15-,19-17-,27-24-,28-25-
CH$LINK: INCHIKEY
NAQIZKKJUBBGIH-WAFHXWQLSA-N
CH$LINK: PUBCHEM
CID:134751556
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 854.5552726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-001i-0024000900-0fe9af620b63dad458f7
PK$NUM_PEAK: 547
PK$PEAK: m/z int. rel.int.
78.95748 4 3
78.96124 10 7
78.96249 8 5
81.07276 4 3
83.05648 4 3
163.08 4 3
163.1485 8 5
163.1503 4 3
168.0325 4 3
168.0343 6 4
168.0361 12 8
168.038 6 4
168.0398 8 5
168.0416 12 8
168.0435 33 22
168.0453 12 8
168.0471 16 11
168.049 16 11
168.0508 12 8
168.0526 4 3
168.0618 4 3
177.0897 4 3
177.0991 4 3
189.1611 4 3
203.1781 4 3
203.1821 4 3
206.0562 4 3
217.1822 14 9
217.1843 14 9
217.1863 14 9
217.1884 18 12
217.1905 22 14
217.1926 18 12
217.1947 35 23
217.1967 27 18
217.1988 24 16
217.2009 29 19
217.203 18 12
217.2051 14 9
217.2071 14 9
217.2092 8 5
224.0476 4 3
224.0539 6 4
224.0582 10 7
224.0603 20 13
224.0624 12 8
224.0645 29 19
224.0666 29 19
224.0687 24 16
224.0708 41 27
224.0729 14 9
224.075 27 18
224.0772 18 12
224.0793 4 3
224.0814 22 14
231.14 4 3
242.0757 4 3
242.0779 4 3
242.0801 4 3
242.0823 14 9
242.0889 8 5
243.168 4 3
245.2008 4 3
250.253 4 3
252.4251 4 3
252.4296 4 3
252.4677 4 3
253.1856 4 3
253.1901 8 5
253.1923 16 11
253.1946 21 14
253.1968 33 22
253.1991 44 29
253.2013 76 50
253.2036 136 90
253.2058 172 113
253.2081 260 171
253.2103 297 195
253.2125 381 251
253.2148 454 299
253.217 423 278
253.2193 469 309
253.2215 427 281
253.2238 387 255
253.226 264 174
253.2283 158 104
253.2305 139 91
253.2328 87 57
253.235 57 38
253.2372 50 33
253.2395 34 22
253.2417 19 13
253.244 10 7
253.2462 6 4
253.2485 12 8
253.3271 4 3
254.1272 4 3
254.2149 4 3
254.2171 6 4
254.2216 4 3
254.2284 6 4
257.2067 4 3
257.209 4 3
257.2135 8 5
257.2158 8 5
257.218 4 3
257.2203 8 5
257.2226 6 4
257.2248 22 14
257.2271 14 9
257.2293 20 13
257.2316 24 16
257.2339 8 5
257.2361 18 12
257.2384 4 3
257.2407 6 4
257.2429 4 3
260.3686 4 3
261.1592 6 4
261.166 8 5
261.1683 12 8
261.1706 33 22
261.1729 31 20
261.1751 49 32
261.1774 82 54
261.1797 86 57
261.182 98 64
261.1843 102 67
261.1866 120 79
261.1888 104 68
261.1911 90 59
261.1934 86 57
261.1956 59 39
261.1979 65 43
261.2002 35 23
261.2025 24 16
261.2048 10 7
261.2071 14 9
261.2094 12 8
261.2116 4 3
261.2139 4 3
262.1908 4 3
273.2184 4 3
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275.2184 6 4
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275.2278 6 4
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275.2372 10 7
275.2395 8 5
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275.2442 14 9
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275.2488 4 3
283.1847 4 3
283.1989 4 3
283.2013 6 4
283.263 4 3
283.2726 4 3
294.946 4 3
300.2962 4 3
301.1918 8 5
301.1942 10 7
301.1967 12 8
301.1992 8 5
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301.204 33 22
301.2065 53 35
301.209 73 48
301.2114 80 53
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301.2163 106 70
301.2188 88 58
301.2212 126 83
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301.2285 75 49
301.231 47 31
301.2334 29 19
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318.2419 4 3
318.2444 4 3
318.2469 4 3
318.2645 4 3
319.0277 4 3
319.0781 4 3
319.189 10 7
319.1915 4 3
319.1941 10 7
319.1966 8 5
319.1991 34 22
319.2016 42 28
319.2041 77 51
319.2067 142 93
319.2092 213 140
319.2117 309 203
319.2142 405 267
319.2167 540 355
319.2193 643 423
319.2218 791 521
319.2243 937 617
319.2268 968 637
319.2293 968 637
319.2319 931 613
319.2344 873 575
319.2369 747 492
319.2394 458 301
319.242 394 259
319.2445 265 174
319.247 219 144
319.2495 108 71
319.252 97 64
319.2545 71 47
319.2571 49 32
319.2596 35 23
319.2621 21 14
319.2646 4 3
319.2672 4 3
319.2747 4 3
320.2108 4 3
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320.2184 4 3
320.2209 10 7
320.2259 4 3
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320.2335 12 8
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320.2537 4 3
320.577 4 3
321.4643 4 3
389.202 6 4
389.2076 6 4
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407.2209 4 3
433.9019 4 3
455.2161 4 3
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855.6 8 5
//
