MassBank Record: MSBNK-RIKEN_IMS-LQA00226
ACCESSION: MSBNK-RIKEN_IMS-LQA00226
RECORD_TITLE: PE(16:1e/8-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$NAME: PE(16:1e/8-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C41H74NO8P
CH$EXACT_MASS: 739.515202
CH$SMILES: CCCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/CC(O)\C=C/C=C\C\C=C/CCCCC
CH$IUPAC: InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-26-30-35-47-37-40(38-49-51(45,46)48-36-34-42)50-41(44)33-29-25-24-28-32-39(43)31-27-23-21-19-14-12-10-8-6-4-2/h12,14,21,23-24,27-28,30-31,35,39-40,43H,3-11,13,15-20,22,25-26,29,32-34,36-38,42H2,1-2H3,(H,45,46)/b14-12-,23-21-,28-24-,31-27-,35-30-
CH$LINK: INCHIKEY
NJTPXIVRIMQPFB-LHBRILSUSA-N
CH$LINK: PUBCHEM
CID:134752550
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 738.5079288
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-0238400900-ec48d67ec8f73cc53865
PK$NUM_PEAK: 677
PK$PEAK: m/z int. rel.int.
78.9553 31 10
78.95655 61 19
78.9578 20 6
78.95906 112 35
78.96031 61 19
78.96156 112 35
78.96282 82 26
78.96407 82 26
78.96533 51 16
78.96658 20 6
78.96909 20 6
93.07488 20 6
105.0715 20 6
107.0827 20 6
109.0659 20 6
109.0688 41 13
111.0434 20 6
111.0746 20 6
111.0776 41 13
111.0791 51 16
111.0806 51 16
111.0821 61 19
111.0835 61 19
111.085 71 22
111.0865 31 10
111.0895 20 6
111.0925 20 6
117.0704 20 6
119.0865 20 6
125.0947 20 6
126.6873 21 7
127.0687 31 10
127.0703 72 23
127.0719 123 39
127.0735 73 23
127.0751 134 42
127.0767 165 52
127.0782 166 52
127.0798 146 46
127.0814 124 39
127.083 62 19
127.0846 31 10
127.0878 32 10
127.0894 31 10
127.091 21 7
137.0601 20 6
137.0634 20 6
137.0667 20 6
137.0981 20 6
137.1361 20 6
140.0028 51 16
140.0045 20 6
140.0061 61 19
140.0078 122 38
140.0095 102 32
140.0111 82 26
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140.0145 61 19
140.0161 51 16
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140.0195 51 16
151.1533 20 6
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154.0501 21 7
154.5882 32 10
154.5935 21 7
154.7883 21 7
155.0552 11 3
155.057 55 17
155.0587 56 18
155.0605 67 21
155.0622 190 60
155.064 314 98
155.0658 573 180
155.0675 654 205
155.0693 639 200
155.071 802 251
155.0728 696 218
155.0745 686 215
155.0763 403 126
155.078 382 120
155.0798 212 66
155.0816 112 35
155.0833 79 25
155.0851 69 22
155.0868 57 18
155.0886 90 28
155.0903 45 14
155.0921 34 11
155.0939 11 3
155.0974 11 3
155.1026 11 3
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163.0083 20 6
163.0209 20 6
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163.0875 21 7
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163.138 63 20
163.1398 52 16
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163.1434 220 69
163.1452 178 56
163.147 305 96
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163.1542 179 56
163.156 84 26
163.1578 84 26
163.1596 74 23
163.1614 42 13
163.1632 11 3
163.1668 11 3
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192.15 20 6
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196.0322 92 29
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196.0361 255 80
196.0381 286 90
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196.0441 143 45
196.046 61 19
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199.164 20 6
199.1719 31 10
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203.1703 51 16
203.1724 102 32
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203.1764 255 80
203.1784 122 38
203.1804 173 54
203.1824 184 58
203.1844 112 35
203.1864 184 58
203.1884 71 22
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203.1925 20 6
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223.1765 21 7
224.0795 20 6
226.0651 21 7
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227.1823 31 10
227.1845 52 16
227.1887 52 16
227.1909 155 49
227.193 177 56
227.1951 251 79
227.1972 229 72
227.1994 251 79
227.2015 248 78
227.2036 373 117
227.2057 298 93
227.2079 196 61
227.21 134 42
227.2121 83 26
227.2142 93 29
227.2164 52 16
227.2185 31 10
227.2228 20 6
227.2249 20 6
227.4951 20 6
228.1212 21 7
228.1873 51 16
228.1894 62 19
228.1915 103 32
228.1936 62 19
228.1958 82 26
228.1979 154 48
228.2 330 103
228.2022 257 81
228.2043 216 68
228.2064 267 84
228.2086 206 65
228.2107 225 71
228.2128 123 39
228.215 123 39
228.2171 61 19
228.2192 82 26
228.2214 31 10
228.2235 41 13
229.188 11 3
229.1901 20 6
229.1922 51 16
229.1944 20 6
229.1965 41 13
229.1987 51 16
229.2008 51 16
229.2029 92 29
229.2051 82 26
229.2072 41 13
229.2093 71 22
229.2115 41 13
229.2136 61 19
229.2157 61 19
229.2179 31 10
239.2217 20 6
239.2239 31 10
239.2261 20 6
239.2283 92 29
239.2305 61 19
239.2326 61 19
239.2348 112 35
239.237 112 35
239.2392 92 29
239.2414 133 42
239.2435 133 42
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239.2523 20 6
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257.216 368 115
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301.2018 458 144
301.2042 494 155
301.2067 697 219
301.2091 1263 396
301.2116 1209 379
301.214 1257 394
301.2165 1570 492
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//
