ACCESSION: MSBNK-RIKEN_IMS-LQA00145
RECORD_TITLE: PC(18:1/8-HETE); LC-ESI-QTOF; MS2
DATE: 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$NAME: PC(18:1/8-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₂NO₉P
CH$EXACT_MASS: 824.136
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC(O)\C=C/C=C\C\C=C/CCCCC
CH$IUPAC: InChI=1S/C46H82NO9P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-33-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-34-30-29-32-36-43(48)35-31-27-25-23-17-15-13-11-9-7-2/h15,17,19-20,25,27,29,31-32,35,43-44,48H,6-14,16,18,21-24,26,28,30,33-34,36-42H2,1-5H3/b17-15-,20-19-,27-25-,32-29-,35-31-
CH$LINK: INCHIKEY AFVYFQWVHRZOSG-JSPRJQIPSA-N
CH$LINK: PUBCHEM CID:134718003

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$FOCUSED_ION: PRECURSOR_M/Z 882.5865727
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0a4i-0021000090-fa5d41cec51a829dd123
PK$NUM_PEAK: 288
PK$PEAK: m/z int. rel.int.
  85.00029 20 14
  127.0794 20 14
  152.9972 20 14
  153.0007 20 14
  155.0671 31 22
  155.0706 82 59
  155.0723 31 22
  155.0776 31 22
  163.1447 20 14
  163.1502 20 14
  163.1538 20 14
  163.1556 20 14
  163.1574 20 14
  168.0379 20 14
  168.0433 20 14
  203.18 31 22
  203.182 20 14
  203.1881 20 14
  224.058 20 14
  224.0665 61 44
  224.0707 61 44
  224.075 20 14
  241.0099 41 29
  241.0142 20 14
  241.0164 20 14
  257.2134 31 22
  257.2157 31 22
  257.2179 82 59
  257.2225 61 44
  257.2247 51 37
  257.227 112 80
  257.2292 41 29
  257.2315 92 66
  257.2338 92 66
  257.2361 31 22
  257.2383 20 14
  257.2406 20 14
  275.23 20 14
  279.2474 31 22
  280.3756 20 14
  280.3779 31 22
  280.593 21 15
  281.1842 21 15
  281.1865 21 15
  281.2173 21 15
  281.2244 20 14
  281.2291 42 30
  281.2315 145 104
  281.2339 201 144
  281.2362 179 129
  281.2386 310 223
  281.2409 447 321
  281.2433 415 298
  281.2457 547 393
  281.248 740 531
  281.2504 601 432
  281.2528 473 340
  281.2551 610 438
  281.2575 376 270
  281.2599 235 169
  281.2622 182 131
  281.2646 140 101
  281.267 64 46
  281.2693 64 46
  281.2717 33 24
  281.2741 22 16
  281.2764 22 16
  281.5889 11 8
  282.1717 11 8
  282.2522 41 29
  282.2546 11 8
  282.257 20 14
  282.2593 20 14
  282.4538 11 8
  301.1991 31 22
  301.2015 41 29
  301.204 92 66
  301.2064 153 110
  301.2089 71 51
  301.2113 133 96
  301.2138 112 80
  301.2162 194 139
  301.2187 194 139
  301.2211 184 132
  301.2236 153 110
  301.226 82 59
  301.2285 51 37
  301.2309 51 37
  304.2284 20 14
  308.6248 21 15
  316.0482 21 15
  318.2192 21 15
  318.2469 21 15
  319.2041 41 29
  319.2066 31 22
  319.2091 144 103
  319.2116 82 59
  319.2142 145 104
  319.2167 310 223
  319.2192 166 119
  319.2217 219 157
  319.2243 250 180
  319.2268 208 149
  319.2293 373 268
  319.2318 260 187
  319.2343 301 216
  319.2368 176 126
  319.2394 165 119
  319.2419 62 45
  319.2444 92 66
  319.2469 62 45
  319.252 31 22
  333.2401 11 8
  345.2462 20 14
  435.255 20 14
  463.2743 20 14
  488.3061 20 14
  488.3186 20 14
  506.3035 20 14
  506.3066 20 14
  506.3098 41 29
  506.313 82 59
  506.3162 51 37
  506.3193 51 37
  506.3225 31 22
  506.3257 71 51
  506.3289 31 22
  506.332 51 37
  506.3352 92 66
  506.3384 20 14
  506.3416 51 37
  506.3447 31 22
  506.3479 71 51
  506.3511 31 22
  506.3575 20 14
  526.2857 20 14
  526.2922 20 14
  526.2954 20 14
  526.3019 20 14
  544.2853 31 22
  544.2886 31 22
  544.2985 51 37
  544.3018 51 37
  544.3116 20 14
  544.3149 20 14
  544.3182 20 14
  544.3248 41 29
  544.338 31 22
  615.3802 20 14
  737.44 20 14
  737.4592 20 14
  737.4745 31 22
  737.4821 31 22
  737.486 41 29
  737.4898 20 14
  737.4937 20 14
  737.5013 41 29
  737.5051 20 14
  737.5243 20 14
  745.4852 20 14
  763.5302 20 14
  806.0175 20 14
  806.0295 20 14
  806.4542 23 17
  808.4669 41 29
  808.491 66 47
  808.495 33 24
  808.499 33 24
  808.503 146 105
  808.507 209 150
  808.511 162 116
  808.5151 444 319
  808.519 420 302
  808.5231 430 309
  808.5271 472 339
  808.5311 722 519
  808.5351 939 674
  808.5391 903 649
  808.5432 1093 785
  808.5472 1132 813
  808.5511 1214 872
  808.5552 1303 936
  808.5592 958 688
  808.5632 1232 885
  808.5672 1391 999
  808.5712 1342 964
  808.5753 1085 779
  808.5792 1076 773
  808.5833 945 679
  808.5873 881 633
  808.5913 735 528
  808.5953 622 447
  808.5993 404 290
  808.6033 325 233
  808.6074 277 199
  808.6113 130 93
  808.6154 95 68
  808.6194 69 50
  808.6234 73 52
  808.6274 73 52
  808.6314 35 25
  808.6354 34 24
  808.6395 24 17
  808.6434 45 32
  808.6755 12 9
  809.0167 13 9
  809.5063 20 14
  809.5143 20 14
  809.5224 31 22
  809.5344 61 44
  809.5385 20 14
  809.5425 41 29
  809.5465 41 29
  809.5505 41 29
  809.5585 51 37
  809.5626 71 51
  809.5665 51 37
  809.5746 71 51
  809.5786 20 14
  809.5826 31 22
  809.5906 20 14
  809.5987 20 14
  809.8275 20 14
  822.5372 20 14
  822.5452 20 14
  822.5533 20 14
  822.5655 20 14
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  823.5046 20 14
  823.5127 20 14
  823.5248 31 22
  823.533 31 22
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  823.5653 31 22
  882.4613 20 14
  882.4655 41 29
  882.4697 41 29
  882.4781 31 22
  882.4822 72 52
  882.4865 20 14
  882.4907 83 60
  882.4948 73 52
  882.499 125 90
  882.5032 73 52
  882.5074 176 126
  882.5116 177 127
  882.5158 240 172
  882.52 334 240
  882.5242 232 167
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  882.5325 190 136
  882.5367 189 136
  882.541 345 248
  882.5451 199 143
  882.5493 104 75
  882.5535 302 217
  882.5577 252 181
  882.5619 252 181
  882.5661 137 98
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  882.5745 126 90
  882.5787 114 82
  882.5828 125 90
  882.587 155 111
  882.5912 145 104
  882.5955 104 75
  882.5996 114 82
  882.6038 93 67
  882.608 103 74
  882.6122 93 67
  882.6164 115 83
  882.6206 51 37
  882.6248 31 22
  882.629 51 37
  882.6332 61 44
  882.6373 31 22
  882.6415 61 44
  882.6458 31 22
  882.6541 31 22
  882.6709 20 14
  883.5095 31 22
  883.522 20 14
  883.5305 20 14
  883.543 31 22
  883.5472 20 14
  883.5556 20 14
  883.564 20 14
  883.6143 20 14
//