ACCESSION: MSBNK-RIKEN_IMS-LQA00212
RECORD_TITLE: PE(16:1e/13-HODE); 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$NAME: PE(16:1e/13-HODE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₃₉H₇₄NO₈P
CH$EXACT_MASS: 715.996
CH$SMILES: CCCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C=C/C(O)CCCCC
CH$IUPAC: InChI=1S/C39H74NO8P/c1-3-5-7-8-9-10-11-12-13-14-18-21-24-28-33-45-35-38(36-47-49(43,44)46-34-32-40)48-39(42)31-27-23-20-17-15-16-19-22-26-30-37(41)29-25-6-4-2/h19,22,26,28,30,33,37-38,41H,3-18,20-21,23-25,27,29,31-32,34-36,40H2,1-2H3,(H,43,44)/b22-19-,30-26+,33-28-
CH$LINK: INCHIKEY MTLXRSDIIZJXPF-AFMMARBKSA-N
CH$LINK: PUBCHEM CID:134750738

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$FOCUSED_ION: PRECURSOR_M/Z 714.5079288
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0090100500-34f8b65bca34b71fcb20
PK$NUM_PEAK: 146
PK$PEAK: m/z int. rel.int.
  140.0103 20 21
  140.0137 20 21
  140.0203 20 21
  195.1244 20 21
  195.1264 31 33
  195.1303 20 21
  195.1323 41 44
  195.1343 61 65
  195.1363 102 109
  195.1382 112 119
  195.1402 122 130
  195.1422 71 76
  195.1441 20 21
  195.1461 31 33
  195.1481 31 33
  195.1501 20 21
  195.152 31 33
  195.1599 20 21
  196.0282 20 21
  196.0361 20 21
  196.04 20 21
  196.044 20 21
  239.2442 20 21
  251.2483 20 21
  277.1967 20 21
  277.2014 20 21
  277.2037 20 21
  277.2061 31 33
  277.2084 102 109
  277.2108 41 44
  277.2131 82 87
  277.2155 71 76
  277.2178 112 119
  277.2202 102 109
  277.2225 133 141
  277.2249 92 98
  277.2272 41 44
  277.2319 20 21
  293.1742 21 22
  293.2056 21 22
  293.2201 21 22
  293.2273 21 22
  294.3446 21 22
  295.1368 21 22
  295.1949 21 22
  295.1998 104 111
  295.2022 33 35
  295.2047 22 23
  295.2071 87 93
  295.2095 87 93
  295.2119 196 209
  295.2144 240 255
  295.2168 589 627
  295.2192 668 711
  295.2216 778 828
  295.2241 765 814
  295.2265 910 968
  295.2289 939 999
  295.2313 732 779
  295.2337 634 675
  295.2362 416 443
  295.2386 513 546
  295.241 315 335
  295.2434 140 149
  295.2459 109 116
  295.2483 88 94
  295.2507 99 105
  295.2531 87 93
  295.2556 75 80
  295.258 32 34
  295.2604 11 12
  295.2847 11 12
  295.5781 20 21
  296.2286 11 12
  296.231 21 22
  375.2312 31 33
  418.252 20 21
  418.2578 20 21
  418.2635 41 44
  418.2664 31 33
  418.2693 41 44
  418.2751 61 65
  418.278 31 33
  418.2808 20 21
  418.2837 20 21
  436.2488 20 21
  436.2547 31 33
  436.2606 61 65
  436.2636 41 44
  436.2665 20 21
  436.2695 41 44
  436.2724 61 65
  436.2754 31 33
  436.2783 153 163
  436.2813 153 163
  436.2842 61 65
  436.2871 82 87
  436.2901 82 87
  436.2931 71 76
  436.296 92 98
  436.299 51 54
  436.3019 61 65
  436.3048 41 44
  436.3078 41 44
  436.3314 20 21
  459.3423 20 21
  528.842 20 21
  712.2607 21 22
  713.6207 21 22
  714.4313 20 21
  714.4351 20 21
  714.454 20 21
  714.4578 62 66
  714.4615 51 54
  714.4653 41 44
  714.4691 41 44
  714.4728 117 124
  714.4766 146 155
  714.4804 117 124
  714.4841 116 123
  714.4879 179 190
  714.4917 223 237
  714.4955 310 330
  714.4992 383 407
  714.503 440 468
  714.5068 394 419
  714.5106 387 412
  714.5143 503 535
  714.5181 478 509
  714.5219 278 296
  714.5256 288 306
  714.5294 311 331
  714.5332 267 284
  714.5369 192 204
  714.5407 149 159
  714.5445 129 137
  714.5483 75 80
  714.5521 32 34
  714.5558 53 56
  714.5596 43 46
  714.5746 11 12
  714.586 31 33
  714.5935 20 21
  715.5028 20 21
  715.533 20 21
  719.2707 11 12
//