ACCESSION: MSBNK-RIKEN_IMS-LQA00053
RECORD_TITLE: PC(16:0e/12-HEPE); 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$NAME: PC(16:0e/12-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₈₀NO₈P
CH$EXACT_MASS: 781.562152
CH$SMILES: CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H80NO8P/c1-6-8-10-12-14-15-16-17-18-19-22-25-29-33-38-50-40-43(41-52-54(48,49)51-39-37-45(3,4)5)53-44(47)36-32-28-24-21-20-23-27-31-35-42(46)34-30-26-13-11-9-7-2/h9,11,21,23-24,26-27,30-31,35,42-43,46H,6-8,10,12-20,22,25,28-29,32-34,36-41H2,1-5H3/b11-9-,24-21-,27-23-,30-26-,35-31+
CH$LINK: INCHIKEY CQJMWSXXCWAWCC-WCXSLVPNSA-N
CH$LINK: PUBCHEM CID:134724817

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$FOCUSED_ION: PRECURSOR_M/Z 840.576008
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-014i-0002100900-d5fe9a2c09eba733e39e
PK$NUM_PEAK: 309
PK$PEAK: m/z int. rel.int.
  109.1063 31 15
  135.1168 31 15
  137.0987 20 10
  163.1097 31 15
  163.1134 20 10
  168.0407 31 15
  178.5469 20 10
  179.0922 20 10
  179.0959 20 10
  179.0997 41 20
  179.1016 112 54
  179.1035 163 79
  179.1054 143 70
  179.1073 214 104
  179.1092 133 65
  179.1111 82 40
  179.1129 61 30
  179.1148 41 20
  179.1167 51 25
  179.1186 20 10
  179.1224 31 15
  179.1243 20 10
  201.1607 20 10
  201.1667 20 10
  207.0994 61 30
  207.1015 31 15
  207.1035 41 20
  207.1075 20 10
  207.1096 20 10
  207.1197 31 15
  208.0976 41 20
  208.1017 71 35
  208.1037 20 10
  208.1057 82 40
  208.1078 51 25
  208.1098 122 59
  208.1119 61 30
  208.1139 51 25
  208.1159 20 10
  208.118 41 20
  208.122 31 15
  208.1281 20 10
  255.1997 51 25
  255.2019 51 25
  255.2042 41 20
  255.2065 82 40
  255.2087 82 40
  255.211 51 25
  255.2132 112 54
  255.2155 92 45
  255.2177 82 40
  255.22 31 15
  255.2267 20 10
  273.2004 20 10
  273.2121 20 10
  273.2214 20 10
  273.2284 20 10
  299.1805 20 10
  299.1829 20 10
  299.1854 41 20
  299.1878 41 20
  299.1902 61 30
  299.1927 41 20
  299.1951 71 35
  299.1976 61 30
  299.2 153 74
  299.2025 82 40
  299.2049 51 25
  299.2073 82 40
  299.2098 92 45
  299.2122 20 10
  299.2195 20 10
  299.7347 21 10
  301.2218 21 10
  304.9728 21 10
  316.2144 42 20
  317.1585 21 10
  317.1837 62 30
  317.1862 73 36
  317.1887 43 21
  317.1912 116 56
  317.1937 140 68
  317.1962 228 111
  317.1987 257 125
  317.2012 508 247
  317.2037 510 248
  317.2062 615 299
  317.2088 628 306
  317.2113 714 347
  317.2138 638 310
  317.2163 657 320
  317.2188 595 290
  317.2213 377 183
  317.2238 172 84
  317.2263 279 136
  317.2289 86 42
  317.2314 75 36
  317.2339 54 26
  317.2364 33 16
  317.2389 22 11
  317.2415 11 5
  317.244 22 11
  317.2465 21 10
  317.2515 11 5
  318.2248 20 10
  318.5773 11 5
  331.2167 20 10
  331.2321 20 10
  331.2372 20 10
  377.2263 20 10
  377.2318 20 10
  377.2345 31 15
  377.2372 41 20
  377.24 31 15
  377.2427 71 35
  377.2455 61 30
  377.2482 71 35
  377.2509 61 30
  377.2537 51 25
  377.2564 31 15
  377.2701 20 10
  395.2465 20 10
  405.2816 20 10
  423.2988 20 10
  431.5335 20 10
  448.2917 20 10
  448.3066 51 25
  448.3096 61 30
  448.3126 51 25
  448.3156 51 25
  448.3186 102 50
  448.3216 71 35
  448.3246 92 45
  448.3275 41 20
  448.3305 82 40
  448.3335 20 10
  448.3395 31 15
  448.3484 20 10
  464.3074 21 10
  464.3257 21 10
  464.8853 21 10
  466.2918 21 10
  466.2949 62 30
  466.2979 52 25
  466.3009 134 65
  466.304 124 60
  466.307 155 75
  466.3101 114 55
  466.3131 176 86
  466.3162 126 61
  466.3192 209 102
  466.3223 304 148
  466.3253 209 102
  466.3284 271 132
  466.3314 219 107
  466.3345 301 146
  466.3375 196 95
  466.3405 187 91
  466.3436 165 80
  466.3466 154 75
  466.3497 93 45
  466.3528 41 20
  466.3558 72 35
  466.3619 21 10
  466.3649 41 20
  466.3771 11 5
  575.4067 20 10
  657.4395 20 10
  695.4169 20 10
  695.428 20 10
  695.4392 20 10
  695.4429 61 30
  695.4467 20 10
  695.4504 41 20
  695.4541 41 20
  695.4578 51 25
  695.4615 61 30
  695.4653 31 15
  695.469 61 30
  695.4727 71 35
  695.4764 82 40
  695.4801 41 20
  695.4838 41 20
  695.4876 20 10
  695.4913 41 20
  695.495 20 10
  695.4987 31 15
  695.5024 20 10
  721.4867 31 15
  721.498 20 10
  721.5018 20 10
  722.4838 20 10
  722.5065 20 10
  748.5418 20 10
  748.5688 33 16
  764.1096 31 15
  764.1213 20 10
  764.133 20 10
  766.4515 20 10
  766.4633 51 25
  766.4672 20 10
  766.4711 23 11
  766.4789 56 27
  766.4828 11 5
  766.4867 26 13
  766.4906 149 73
  766.4945 195 95
  766.4984 416 202
  766.5023 463 225
  766.5062 603 293
  766.5101 733 357
  766.514 819 399
  766.5179 1144 557
  766.5219 1197 582
  766.5258 1429 695
  766.5297 1557 758
  766.5336 1754 854
  766.5375 1789 871
  766.5414 1870 910
  766.5453 1872 911
  766.5492 1933 941
  766.5531 1888 919
  766.557 2053 999
  766.5609 1292 629
  766.5648 1152 561
  766.5687 1018 495
  766.5726 839 408
  766.5765 651 317
  766.5804 640 311
  766.5844 362 176
  766.5883 229 111
  766.5922 192 93
  766.5961 90 44
  766.6 130 63
  766.6039 130 63
  766.6078 144 70
  766.6117 12 6
  766.6156 39 19
  766.6195 26 13
  766.6234 64 31
  766.6273 20 10
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  781.4933 31 15
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  781.5052 31 15
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  781.5446 20 10
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  793.5541 31 15
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  840.5104 20 10
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  840.5349 51 25
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  840.5472 82 40
  840.5513 92 45
  840.5554 71 35
  840.5594 61 30
  840.5635 122 59
  840.5677 102 50
  840.5718 133 65
  840.5759 112 54
  840.58 112 54
  840.584 112 54
  840.5881 122 59
  840.5922 143 70
  840.5963 102 50
  840.6004 92 45
  840.6045 82 40
  840.6086 51 25
  840.6127 20 10
  840.6168 61 30
  840.6208 31 15
  840.6249 51 25
  841.6029 20 10
//