ACCESSION: MSBNK-RIKEN_IMS-LQA00098
RECORD_TITLE: PC(16:1/8-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$NAME: PC(16:1/8-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₈NO₉P
CH$EXACT_MASS: 795.541417
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC(O)\C=C/C=C\C\C=C/CCCCC
CH$IUPAC: InChI=1S/C44H78NO9P/c1-6-8-10-12-14-16-18-19-20-22-24-26-31-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-32-28-27-30-34-41(46)33-29-25-23-21-17-15-13-11-9-7-2/h15-18,23,25,27,29-30,33,41-42,46H,6-14,19-22,24,26,28,31-32,34-40H2,1-5H3/b17-15-,18-16-,25-23-,30-27-,33-29-
CH$LINK: INCHIKEY IUYNVXJQTRXTBA-JJFMXTFASA-N
CH$LINK: PUBCHEM CID:134739530

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$SPLASH: splash10-001i-0022000900-e47bd1bff41f455b1f12
PK$NUM_PEAK: 252
PK$PEAK: m/z int. rel.int.
  78.96608 20 16
  127.0714 20 16
  127.0809 31 24
  137.1355 20 16
  155.0564 20 16
  155.0635 82 64
  155.067 41 32
  155.0687 71 55
  155.0705 51 40
  155.0723 71 55
  155.074 51 40
  155.0793 20 16
  155.0828 20 16
  163.1429 20 16
  163.1447 20 16
  163.1465 31 24
  163.1483 20 16
  163.1501 41 32
  163.1519 20 16
  163.1537 20 16
  163.1591 20 16
  168.0378 20 16
  168.0414 41 32
  203.1839 31 24
  203.1879 20 16
  203.19 20 16
  224.0643 31 24
  224.0664 41 32
  224.0727 20 16
  224.079 20 16
  224.0938 21 16
  231.2105 21 16
  245.2558 21 16
  252.4204 21 16
  252.4316 21 16
  253.1854 20 16
  253.1988 20 16
  253.2011 103 80
  253.2033 72 56
  253.2056 105 82
  253.2078 187 145
  253.2101 240 186
  253.2123 283 220
  253.2146 251 195
  253.2168 325 252
  253.219 441 342
  253.2213 356 276
  253.2235 302 234
  253.2258 167 130
  253.228 178 138
  253.2303 178 138
  253.2325 84 65
  253.2348 73 57
  253.237 21 16
  253.2392 11 9
  253.2415 11 9
  253.2437 11 9
  254.2237 21 16
  255.228 20 16
  255.2325 20 16
  257.211 41 32
  257.2155 20 16
  257.2178 31 24
  257.2201 61 47
  257.2223 102 79
  257.2246 82 64
  257.2268 92 71
  257.2291 82 64
  257.2314 133 103
  257.2336 51 40
  257.2359 82 64
  257.2382 41 32
  257.2404 31 24
  257.245 20 16
  275.2369 20 16
  275.2486 31 24
  301.1989 20 16
  301.2014 20 16
  301.2038 41 32
  301.2063 71 55
  301.2087 41 32
  301.2112 133 103
  301.2136 92 71
  301.2161 143 111
  301.2185 143 111
  301.2209 92 71
  301.2234 102 79
  301.2259 51 40
  301.2283 51 40
  301.2307 41 32
  301.2332 61 47
  301.2356 31 24
  301.2381 31 24
  301.2405 31 24
  302.2234 31 24
  317.2155 21 16
  318.2266 21 16
  319.1964 21 16
  319.2014 31 24
  319.2064 41 32
  319.209 92 71
  319.2115 62 48
  319.214 93 72
  319.2165 156 121
  319.219 218 169
  319.2216 280 217
  319.2241 290 225
  319.2266 238 185
  319.2291 343 266
  319.2316 145 113
  319.2342 281 218
  319.2367 185 144
  319.2392 62 48
  319.2417 61 47
  319.2442 124 96
  319.2468 114 88
  319.2493 42 33
  319.2518 31 24
  319.2543 20 16
  319.2568 20 16
  333.2399 20 16
  389.2129 20 16
  460.2602 20 16
  460.2723 20 16
  478.2653 20 16
  478.2684 20 16
  478.2715 20 16
  478.2746 41 32
  478.2776 51 40
  478.2807 71 55
  478.2838 41 32
  478.2869 71 55
  478.29 61 47
  478.2931 102 79
  478.2962 31 24
  478.2992 31 24
  478.3023 61 47
  478.3054 82 64
  478.3085 20 16
  478.3116 31 24
  478.3147 41 32
  478.3177 61 47
  478.3208 31 24
  478.3239 20 16
  478.3363 20 16
  526.2822 20 16
  544.3047 20 16
  544.308 31 24
  544.3212 20 16
  709.4221 20 16
  709.4333 31 24
  709.4371 20 16
  709.4521 20 16
  709.4559 41 32
  709.4596 20 16
  709.4672 20 16
  709.4709 20 16
  709.4747 41 32
  709.5047 20 16
  778.0903 31 24
  779.5355 22 17
  780.4457 31 24
  780.4496 52 40
  780.4655 77 60
  780.4694 22 17
  780.4733 77 60
  780.4772 120 93
  780.4812 79 61
  780.4852 192 149
  780.4891 296 230
  780.493 386 300
  780.4969 678 526
  780.5009 648 503
  780.5048 688 534
  780.5088 797 619
  780.5128 889 690
  780.5167 789 612
  780.5206 1174 911
  780.5245 1005 780
  780.5285 1049 814
  780.5325 1274 989
  780.5364 1287 999
  780.5403 872 677
  780.5443 1198 930
  780.5482 774 601
  780.5522 667 518
  780.5561 748 581
  780.5601 432 335
  780.564 388 301
  780.5679 235 182
  780.5719 189 147
  780.5758 129 100
  780.5798 95 74
  780.5837 162 126
  780.5876 24 19
  780.5916 69 54
  780.5995 23 18
  780.6034 42 33
  780.6152 12 9
  781.4788 11 9
  781.5064 20 16
  781.5104 20 16
  781.5143 31 24
  781.5261 20 16
  781.5301 31 24
  781.5341 31 24
  781.5419 20 16
  781.5458 20 16
  781.5498 20 16
  781.5538 51 40
  781.5616 20 16
  781.5656 31 24
  794.5335 20 16
  795.4485 20 16
  795.4684 31 24
  795.4803 31 24
  795.4963 20 16
  795.5082 20 16
  854.4653 20 16
  854.4735 20 16
  854.4818 31 24
  854.49 20 16
  854.4941 31 24
  854.4982 41 32
  854.5024 20 16
  854.5065 20 16
  854.5106 20 16
  854.5189 20 16
  854.523 71 55
  854.5271 51 40
  854.5313 31 24
  854.5353 122 95
  854.5395 41 32
  854.5436 122 95
  854.5477 102 79
  854.5519 92 71
  854.556 31 24
  854.5601 92 71
  854.5643 41 32
  854.5684 102 79
  854.5725 102 79
  854.5766 51 40
  854.5807 61 47
  854.5848 71 55
  854.589 61 47
  854.5931 51 40
  854.5972 71 55
  854.6014 71 55
  854.6055 31 24
  854.6096 41 32
  854.6137 31 24
  854.6385 20 16
//