ACCESSION: MSBNK-RIKEN_IMS-LQA00045
RECORD_TITLE: PC(16:0/5-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$NAME: PC(16:0/5-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₈NO₉P
CH$EXACT_MASS: 795.541417
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H78NO9P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-33-41(46)34-32-36-44(48)54-42(40-53-55(49,50)52-38-37-45(3,4)5)39-51-43(47)35-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,30,33,41-42,46H,6-7,9,11-13,15,17-19,21,23-25,27,29,31-32,34-40H2,1-5H3/b10-8-,16-14-,22-20-,28-26-,33-30+
CH$LINK: INCHIKEY OGYHTRAWQNGVGR-JIPIXUIUSA-N

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$SPLASH: splash10-001i-0031000900-ca85cf635a5cb6e50f55
PK$NUM_PEAK: 183
PK$PEAK: m/z int. rel.int.
  115.0354 31 35
  115.0384 51 58
  115.0399 31 35
  115.0414 41 47
  115.0429 20 23
  115.046 20 23
  163.1508 20 23
  168.0385 20 23
  168.0513 20 23
  201.1583 20 23
  201.1603 31 35
  201.1623 20 23
  201.1643 31 35
  224.0543 20 23
  224.0648 20 23
  224.0669 20 23
  224.0733 20 23
  253.2105 20 23
  254.4312 21 24
  255.2014 72 82
  255.2037 41 47
  255.206 134 153
  255.2082 62 71
  255.2105 31 35
  255.2127 31 35
  255.215 72 82
  255.2172 73 84
  255.2195 197 225
  255.2217 136 156
  255.224 220 252
  255.2262 311 356
  255.2285 281 322
  255.2307 250 286
  255.233 270 309
  255.2353 383 438
  255.2375 229 262
  255.2398 175 200
  255.242 186 213
  255.2443 102 117
  255.2465 61 70
  255.2488 62 71
  255.251 20 23
  255.2533 31 35
  279.2382 20 23
  281.2388 20 23
  281.2412 20 23
  299.1824 20 23
  299.1848 20 23
  299.1897 61 70
  299.1922 51 58
  299.1946 61 70
  299.1971 82 94
  299.1995 61 70
  299.2019 112 128
  299.2044 82 94
  299.2068 82 94
  299.2117 41 47
  299.2141 51 58
  299.2166 20 23
  317.1856 20 23
  317.1931 31 35
  317.1957 31 35
  317.1982 71 81
  317.2007 82 94
  317.2032 71 81
  317.2057 143 164
  317.2083 133 152
  317.2108 194 222
  317.2133 102 117
  317.2158 194 222
  317.2183 133 152
  317.2208 92 105
  317.2233 82 94
  317.2283 31 35
  317.2308 71 81
  317.2334 20 23
  391.2197 20 23
  462.2872 41 47
  480.282 20 23
  480.2881 20 23
  480.2913 31 35
  480.2943 41 47
  480.2975 51 58
  480.3005 51 58
  480.3036 71 81
  480.3067 51 58
  480.3098 92 105
  480.3129 122 140
  480.316 61 70
  480.3191 41 47
  480.3222 61 70
  480.3253 51 58
  480.3284 51 58
  480.3315 20 23
  480.3346 20 23
  480.3376 20 23
  524.2831 20 23
  524.2928 20 23
  542.3011 20 23
  735.4813 20 23
  780.432 20 23
  780.4399 20 23
  780.4517 105 120
  780.4557 51 58
  780.4636 104 119
  780.4675 32 37
  780.4714 21 24
  780.4754 153 175
  780.4793 189 216
  780.4833 100 114
  780.4872 233 267
  780.4911 341 390
  780.4951 385 441
  780.499 381 436
  780.503 436 499
  780.5069 481 550
  780.5109 785 898
  780.5148 633 724
  780.5187 873 999
  780.5227 729 834
  780.5266 630 721
  780.5306 637 729
  780.5345 639 731
  780.5385 614 703
  780.5424 448 513
  780.5463 457 523
  780.5503 434 497
  780.5542 298 341
  780.5582 189 216
  780.5621 179 205
  780.566 136 156
  780.57 145 166
  780.5739 34 39
  780.5779 22 25
  780.5818 79 90
  780.5897 23 26
  780.5976 22 25
  781.3625 11 13
  781.4966 20 23
  781.5006 20 23
  781.5242 20 23
  781.54 20 23
  794.5395 20 23
  794.5515 20 23
  795.4784 20 23
  795.4824 31 35
  795.5023 20 23
  807.5179 31 35
  854.4713 31 35
  854.4753 31 35
  854.4795 20 23
  854.4918 31 35
  854.496 20 23
  854.5042 20 23
  854.5125 41 47
  854.5166 41 47
  854.529 20 23
  854.5331 41 47
  854.5372 31 35
  854.5413 41 47
  854.5455 102 117
  854.5496 31 35
  854.5537 71 81
  854.5579 51 58
  854.562 31 35
  854.5661 71 81
  854.5702 41 47
  854.5743 31 35
  854.5785 20 23
  854.5826 41 47
  854.5867 31 35
  854.5908 20 23
  854.5991 61 70
  854.6032 20 23
  854.6156 20 23
  855.4903 20 23
  855.4944 20 23
  855.5026 31 35
  855.5109 20 23
  855.5233 20 23
  855.5274 20 23
  855.5356 31 35
  855.5398 31 35
//