ACCESSION: MSBNK-RIKEN_IMS-LQA00052
RECORD_TITLE: PC(16:0e/11,12-EpETE); 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$NAME: PC(16:0e/11,12-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₈₀NO₈P
CH$EXACT_MASS: 781.562152
CH$SMILES: CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H80NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-24-28-32-37-49-39-41(40-51-54(47,48)50-38-36-45(3,4)5)52-44(46)35-31-27-23-21-22-26-30-34-43-42(53-43)33-29-25-13-11-9-7-2/h9,11,21,23,25-26,29-30,41-43H,6-8,10,12-20,22,24,27-28,31-40H2,1-5H3/b11-9-,23-21-,29-25-,30-26-
CH$LINK: INCHIKEY ZZJKMJVUYDVCML-SUQRSKBXSA-N
CH$LINK: PUBCHEM CID:134786122

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$SPLASH: splash10-014i-0001100900-8dcbf65cf38813a33eff
PK$NUM_PEAK: 254
PK$PEAK: m/z int. rel.int.
  109.0985 20 13
  121.1062 20 13
  135.1115 20 13
  135.1165 31 20
  149.0912 20 13
  149.1015 20 13
  167.0962 41 26
  167.098 51 33
  167.0998 31 20
  167.1016 82 52
  167.1035 112 72
  167.1053 31 20
  167.1071 133 85
  167.1089 143 91
  167.1107 112 72
  167.1126 51 33
  167.1144 31 20
  167.1162 31 20
  167.1181 31 20
  177.1054 20 13
  179.0957 31 20
  179.0976 41 26
  179.0995 20 13
  179.1014 61 39
  179.1033 41 26
  179.1051 51 33
  179.107 41 26
  179.1089 71 45
  179.1108 61 39
  179.1127 31 20
  179.1146 20 13
  179.1165 31 20
  179.1184 20 13
  179.1203 20 13
  179.1221 20 13
  195.0973 20 13
  195.0992 31 20
  195.1012 41 26
  195.1032 20 13
  195.1052 20 13
  195.1071 31 20
  201.1605 20 13
  207.0972 31 20
  207.0992 31 20
  207.1013 20 13
  207.1033 20 13
  207.1053 20 13
  207.1094 20 13
  208.1035 41 26
  208.1056 31 20
  208.1076 41 26
  208.1096 61 39
  208.1117 41 26
  208.1178 20 13
  208.1198 41 26
  255.1929 20 13
  255.1996 31 20
  255.2019 31 20
  255.2041 31 20
  255.2064 41 26
  255.2086 71 45
  255.2109 41 26
  255.2131 71 45
  255.2154 82 52
  255.2177 41 26
  255.2199 31 20
  255.2222 41 26
  255.2289 31 20
  273.2237 20 13
  273.226 20 13
  299.1854 31 20
  299.1878 20 13
  299.1927 61 39
  299.1976 61 39
  299.2 92 59
  299.2025 71 45
  299.2049 71 45
  299.2074 62 40
  299.2098 41 26
  299.2122 51 33
  299.2147 21 13
  316.227 21 13
  317.1837 52 33
  317.1862 41 26
  317.1888 114 73
  317.1913 52 33
  317.1938 72 46
  317.1963 94 60
  317.1988 136 87
  317.2013 208 133
  317.2038 240 153
  317.2063 252 161
  317.2089 369 236
  317.2114 410 262
  317.2139 370 236
  317.2164 359 229
  317.2189 253 162
  317.2214 275 176
  317.2239 180 115
  317.2264 116 74
  317.229 74 47
  317.2315 137 88
  317.234 64 41
  317.2365 21 13
  317.239 11 7
  317.2516 21 13
  377.2402 31 20
  377.243 51 33
  377.2485 31 20
  377.2512 41 26
  377.2594 31 20
  377.2649 20 13
  448.2951 31 20
  448.2981 20 13
  448.3011 20 13
  448.3041 31 20
  448.3071 20 13
  448.3101 71 45
  448.313 41 26
  448.316 61 39
  448.319 61 39
  448.322 92 59
  448.325 31 20
  448.328 61 39
  448.331 41 26
  448.334 41 26
  448.337 61 39
  448.3399 20 13
  448.3489 31 20
  448.3579 21 13
  465.1444 21 13
  466.2923 52 33
  466.3015 41 26
  466.3045 93 59
  466.3076 52 33
  466.3106 82 52
  466.3137 176 112
  466.3167 114 73
  466.3198 175 112
  466.3228 167 107
  466.3258 167 107
  466.3289 239 153
  466.3319 312 199
  466.335 229 146
  466.338 291 186
  466.3411 207 132
  466.3441 134 86
  466.3472 135 86
  466.3502 62 40
  466.3533 125 80
  466.3563 32 20
  466.3594 62 40
  466.3624 31 20
  466.3654 20 13
  466.3685 31 20
  466.3716 31 20
  466.3746 21 13
  766.3984 20 13
  766.4648 20 13
  766.4688 20 13
  766.4844 11 7
  766.4882 132 84
  766.4922 126 81
  766.496 128 82
  766.5 241 154
  766.5039 315 201
  766.5078 394 252
  766.5117 424 271
  766.5156 570 364
  766.5195 731 467
  766.5234 764 488
  766.5273 1059 677
  766.5313 965 617
  766.5352 1065 681
  766.5391 1415 904
  766.543 1390 888
  766.5469 1362 871
  766.5508 1293 826
  766.5547 1563 999
  766.5586 1080 690
  766.5625 990 633
  766.5664 974 623
  766.5703 819 523
  766.5742 719 460
  766.5781 522 334
  766.582 370 236
  766.5859 262 167
  766.5898 168 107
  766.5938 118 75
  766.5977 133 85
  766.6016 93 59
  766.6055 79 50
  766.6094 36 23
  766.6133 35 22
  766.6211 12 8
  766.625 33 21
  766.6289 12 8
  766.6328 22 14
  767.5199 31 20
  767.5238 20 13
  767.5316 51 33
  767.5355 20 13
  767.5394 20 13
  767.5472 20 13
  767.5511 31 20
  767.5551 31 20
  767.5629 41 26
  767.5668 31 20
  767.5707 31 20
  767.5746 31 20
  781.4831 41 26
  781.4871 20 13
  781.4949 31 20
  781.5146 20 13
  781.5186 20 13
  781.5265 41 26
  840.459 20 13
  840.4999 20 13
  840.5122 20 13
  840.5163 31 20
  840.5204 31 20
  840.5245 20 13
  840.5286 41 26
  840.5327 20 13
  840.5367 92 59
  840.5408 20 13
  840.5449 51 33
  840.549 20 13
  840.5531 61 39
  840.5572 31 20
  840.5613 41 26
  840.5654 92 59
  840.5695 71 45
  840.5735 71 45
  840.5776 61 39
  840.5817 82 52
  840.5858 122 78
  840.5899 92 59
  840.594 102 65
  840.5981 71 45
  840.6022 82 52
  840.6063 82 52
  840.6104 61 39
  840.6144 61 39
  840.6185 31 20
  840.6226 20 13
  840.6268 41 26
  840.6309 31 20
  840.6349 31 20
  840.6513 20 13
  840.6677 20 13
  841.5188 20 13
  841.5392 20 13
  841.5474 20 13
//