ACCESSION: MSBNK-RIKEN_IMS-LQA00309
RECORD_TITLE: PI(16:0/11,12-EET); 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$NAME: PI(16:0/11,12-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₅H₇₉O₁₄P
CH$EXACT_MASS: 874.520747
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/CCCCC
CH$IUPAC: InChI=1S/C45H79O14P/c1-3-5-7-9-11-12-13-14-15-16-19-23-27-31-38(46)55-33-35(34-56-60(53,54)59-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)32-28-24-20-17-18-22-26-30-37-36(58-37)29-25-21-10-8-6-4-2/h17,20-22,25-26,35-37,40-45,48-52H,3-16,18-19,23-24,27-34H2,1-2H3,(H,53,54)/b20-17-,25-21-,26-22-
CH$LINK: INCHIKEY SJEYMSDBMATACT-VEYJYJBBSA-N
CH$LINK: PUBCHEM CID:134766817

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$FOCUSED_ION: PRECURSOR_M/Z 873.5134677
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0010000090-d2989edecda9990e638f
PK$NUM_PEAK: 270
PK$PEAK: m/z int. rel.int.
  78.95529 10 9
  78.95905 10 9
  96.96981 10 9
  139.1143 10 9
  149.0925 10 9
  152.9837 10 9
  152.9924 15 13
  152.9959 15 13
  153.0011 15 13
  167.0994 10 9
  167.1013 20 18
  167.1031 20 18
  167.1049 20 18
  167.1067 25 22
  167.1086 36 32
  167.1104 10 9
  167.1122 15 13
  167.114 15 13
  167.1158 15 13
  167.1268 10 9
  179.101 10 9
  179.1028 10 9
  179.1066 10 9
  179.1104 10 9
  222.9888 10 9
  222.9909 15 13
  222.9951 10 9
  222.9973 10 9
  222.9994 46 41
  223.0015 25 22
  223.0078 20 18
  223.0246 10 9
  240.997 15 13
  240.9992 25 22
  241.0013 20 18
  241.0035 87 77
  241.0057 66 58
  241.0079 102 90
  241.0101 148 131
  241.0123 66 58
  241.0145 122 108
  241.0167 92 81
  241.0189 46 41
  241.0211 36 32
  241.0233 36 32
  241.0254 15 13
  241.0386 10 9
  255.2171 41 36
  255.2194 31 27
  255.2216 31 27
  255.2239 46 41
  255.2262 92 81
  255.2284 168 149
  255.2307 97 86
  255.2329 107 95
  255.2352 143 127
  255.2374 97 86
  255.2397 71 63
  255.2419 76 67
  255.2442 25 22
  255.2464 31 27
  255.2487 15 13
  255.2532 10 9
  257.2204 10 9
  257.2272 15 13
  257.2408 10 9
  259.0203 10 9
  259.0226 10 9
  259.0249 10 9
  275.2372 10 9
  281.2529 10 9
  283.2631 10 9
  297.0191 10 9
  297.024 15 13
  297.0313 10 9
  297.0361 20 18
  297.041 15 13
  301.209 15 13
  301.2139 25 22
  301.2213 10 9
  301.2237 15 13
  315.0482 10 9
  315.0508 20 18
  319.2067 10 9
  319.2092 10 9
  319.2117 46 41
  319.2143 46 41
  319.2168 31 27
  319.2193 31 27
  319.2218 61 54
  319.2243 71 63
  319.2268 51 45
  319.2294 76 67
  319.2319 36 32
  319.2344 36 32
  319.2369 36 32
  319.2395 31 27
  319.242 31 27
  319.2445 15 13
  319.2495 10 9
  319.2521 10 9
  319.2571 10 9
  337.2237 10 9
  377.2532 10 9
  389.2632 10 9
  391.1891 10 9
  391.2003 15 13
  391.2031 15 13
  391.2059 10 9
  391.2086 20 18
  391.2115 15 13
  391.2142 41 36
  391.217 36 32
  391.2198 61 54
  391.2226 61 54
  391.2254 56 50
  391.2282 56 50
  391.231 56 50
  391.2338 25 22
  391.2366 36 32
  391.2393 41 36
  391.2422 36 32
  391.2449 10 9
  391.2477 25 22
  409.2305 10 9
  419.2527 10 9
  455.2098 15 13
  455.2189 10 9
  455.249 10 9
  481.2661 10 9
  553.242 10 9
  553.2487 36 32
  553.252 10 9
  553.2553 20 18
  553.2586 20 18
  553.2619 66 58
  553.2653 36 32
  553.2686 36 32
  553.2719 61 54
  553.2752 36 32
  553.2785 46 41
  553.2819 36 32
  553.2852 51 45
  553.2885 51 45
  553.2918 61 54
  553.2951 51 45
  553.2984 36 32
  553.3018 41 36
  553.3051 36 32
  553.3084 10 9
  553.315 10 9
  553.3217 10 9
  571.2477 10 9
  571.2545 20 18
  571.2612 20 18
  571.2713 10 9
  571.2747 10 9
  571.2781 20 18
  571.2814 31 27
  571.2848 10 9
  571.2882 10 9
  571.2916 20 18
  571.2949 15 13
  571.2983 20 18
  571.3017 41 36
  571.3051 15 13
  571.3084 15 13
  571.3185 15 13
  617.2605 15 13
  617.264 15 13
  617.2675 25 22
  617.278 10 9
  617.292 15 13
  617.2955 10 9
  617.299 10 9
  617.3026 25 22
  617.3166 10 9
  635.3 10 9
  786.6219 10 9
  799.6434 10 9
  799.6594 10 9
  799.6754 15 13
  799.6794 10 9
  799.6833 10 9
  799.6874 10 9
  799.6913 10 9
  799.6953 15 13
  799.7193 10 9
  826.5386 10 9
  826.5508 10 9
  826.5548 15 13
  826.567 15 13
  826.5751 20 18
  855.5203 10 9
  870.7375 15 13
  870.7458 10 9
  870.7542 10 9
  870.7625 15 13
  870.7875 10 9
  870.7958 10 9
  870.825 10 9
  870.8292 10 9
  873.4251 15 13
  873.4376 41 36
  873.4418 41 36
  873.4501 33 29
  873.4543 60 53
  873.4584 54 48
  873.4626 60 53
  873.4668 146 129
  873.4709 244 216
  873.4752 268 237
  873.4793 340 301
  873.4835 385 341
  873.4876 514 455
  873.4918 570 504
  873.496 773 684
  873.5001 793 702
  873.5043 776 687
  873.5085 1041 921
  873.5126 1129 999
  873.5168 1000 885
  873.521 977 865
  873.5251 1009 893
  873.5294 1024 906
  873.5335 1007 891
  873.5377 1013 896
  873.5419 899 795
  873.546 887 785
  873.5502 675 597
  873.5544 563 498
  873.5585 477 422
  873.5627 354 313
  873.5669 277 245
  873.571 200 177
  873.5752 146 129
  873.5794 136 120
  873.5836 88 78
  873.5877 54 48
  873.5919 64 57
  873.5961 68 60
  873.6002 23 20
  873.6044 27 24
  873.6086 40 35
  873.6127 32 28
  873.6211 10 9
  873.6252 10 9
  873.6669 10 9
  873.7212 10 9
  874.0465 10 9
  874.4637 10 9
  874.472 10 9
  874.4804 10 9
  874.4888 20 18
  874.4929 10 9
  874.4971 15 13
  874.5096 10 9
  874.5138 15 13
  874.5179 15 13
  874.5222 25 22
  874.5263 10 9
  874.5305 25 22
  874.5347 20 18
  874.5388 20 18
  874.543 25 22
  874.5555 20 18
  874.5638 15 13
  874.568 10 9
  874.5722 15 13
  874.5764 10 9
//