ACCESSION: MSBNK-RIKEN_IMS-LQA00153
RECORD_TITLE: PC(18:1e/20-HDoHE); 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$NAME: PC(18:1e/20-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₈H₈₄NO₈P
CH$EXACT_MASS: 834.175
CH$SMILES: CCCCCCCCCCCCCCCC\C=C/OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CC
CH$IUPAC: InChI=1S/C48H84NO8P/c1-6-8-9-10-11-12-13-14-15-20-23-26-29-32-35-38-42-54-44-47(45-56-58(52,53)55-43-41-49(3,4)5)57-48(51)40-37-34-31-28-25-22-19-17-16-18-21-24-27-30-33-36-39-46(50)7-2/h16-17,21-22,24-25,30-31,33-34,36,38-39,42,46-47,50H,6-15,18-20,23,26-29,32,35,37,40-41,43-45H2,1-5H3/b17-16-,24-21-,25-22-,33-30-,34-31-,39-36+,42-38-
CH$LINK: INCHIKEY XXISELSPMCYERP-GHCOQMPYSA-N
CH$LINK: PUBCHEM CID:134780202

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$FOCUSED_ION: PRECURSOR_M/Z 892.6073082
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-014i-0001000090-a9ed3d11725b073dbcb4
PK$NUM_PEAK: 194
PK$PEAK: m/z int. rel.int.
  81.07159 20 24
  187.1464 20 24
  201.162 20 24
  241.1831 20 24
  241.1919 92 111
  241.1941 41 50
  241.1985 71 86
  241.2028 20 24
  241.205 20 24
  241.2072 31 38
  281.2151 20 24
  281.2198 20 24
  281.2222 61 74
  281.2245 61 74
  281.2269 41 50
  281.2293 31 38
  281.2316 31 38
  281.234 41 50
  281.2364 20 24
  281.2411 51 62
  281.2435 20 24
  285.1804 31 38
  285.1828 61 74
  285.1852 51 62
  285.1875 20 24
  285.1899 41 50
  285.1947 51 62
  285.1995 51 62
  299.2141 20 24
  299.2288 20 24
  299.2312 31 38
  299.2336 20 24
  299.2361 51 62
  299.2385 51 62
  299.241 61 74
  299.2434 20 24
  299.2458 31 38
  299.2483 20 24
  299.2532 31 38
  299.2581 31 38
  325.1965 20 24
  325.2067 41 50
  325.2092 41 50
  325.2118 31 38
  325.2143 82 99
  325.2168 61 74
  325.2194 31 38
  325.2219 71 86
  325.2245 61 74
  325.2321 31 38
  325.2372 20 24
  343.2043 20 24
  343.207 31 38
  343.2096 20 24
  343.2122 61 74
  343.2148 92 111
  343.2174 153 185
  343.22 71 86
  343.2227 163 197
  343.2253 163 197
  343.2279 173 209
  343.2305 112 136
  343.2331 102 124
  343.2357 153 185
  343.2383 173 209
  343.2409 82 99
  343.2436 41 50
  343.2462 82 99
  343.2488 31 38
  343.2514 20 24
  343.254 20 24
  474.321 20 24
  474.324 31 38
  474.3271 20 24
  474.3302 41 50
  474.3333 20 24
  474.3363 31 38
  474.3394 51 62
  474.3425 41 50
  474.3517 20 24
  474.3578 20 24
  492.2989 20 24
  492.3115 31 38
  492.3146 20 24
  492.3208 31 38
  492.324 20 24
  492.3271 31 38
  492.3302 51 62
  492.3365 122 148
  492.3396 92 111
  492.3427 92 111
  492.3459 61 74
  492.349 82 99
  492.3521 71 86
  492.3553 82 99
  492.3584 82 99
  492.3615 41 50
  492.3647 41 50
  492.3678 61 74
  492.3709 61 74
  492.3741 31 38
  492.3929 20 24
  747.4702 20 24
  747.4857 31 38
  747.4895 20 24
  747.4972 41 50
  747.5011 31 38
  747.5126 20 24
  747.5165 20 24
  747.5204 20 24
  747.5281 20 24
  816.0224 20 24
  818.5031 42 51
  818.5071 31 38
  818.5112 73 88
  818.5153 106 128
  818.5193 21 25
  818.5233 32 39
  818.5273 88 107
  818.5314 143 173
  818.5354 264 320
  818.5394 156 189
  818.5435 228 276
  818.5475 279 338
  818.5516 545 660
  818.5556 516 625
  818.5596 521 631
  818.5637 540 654
  818.5677 732 886
  818.5718 825 999
  818.5758 609 737
  818.5798 608 736
  818.5839 553 670
  818.5879 801 970
  818.5919 699 846
  818.5959 617 747
  818.6 550 666
  818.6041 481 582
  818.6081 593 718
  818.6121 482 584
  818.6161 302 366
  818.6202 247 299
  818.6242 290 351
  818.6282 66 80
  818.6323 55 67
  818.6364 56 68
  818.6404 33 40
  818.6444 56 68
  818.6484 45 54
  818.6525 22 27
  818.6565 11 13
  819.5409 20 24
  819.549 20 24
  819.5692 20 24
  819.5773 20 24
  819.5813 20 24
  819.5894 31 38
  819.5934 31 38
  819.6015 20 24
  819.6055 20 24
  819.6096 20 24
  819.6216 20 24
  832.5949 20 24
  833.5112 20 24
  833.5234 20 24
  833.5316 20 24
  892.511 20 24
  892.549 20 24
  892.5532 20 24
  892.5616 31 38
  892.5659 20 24
  892.5743 20 24
  892.5785 51 62
  892.5827 61 74
  892.5869 71 86
  892.5911 92 111
  892.5953 51 62
  892.5995 41 50
  892.6038 51 62
  892.608 41 50
  892.6122 61 74
  892.6164 41 50
  892.6207 82 99
  892.6249 51 62
  892.6291 51 62
  892.6333 71 86
  892.6375 20 24
  892.6417 71 86
  892.6459 102 124
  892.6501 41 50
  892.6544 71 86
  892.6586 41 50
  892.6712 20 24
  892.6796 20 24
//