ACCESSION: MSBNK-RIKEN_IMS-LQA00321
RECORD_TITLE: PI(16:0/8-HEPE); 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$NAME: PI(16:0/8-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₅H₇₇O₁₄P
CH$EXACT_MASS: 872.505097
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C45H77O14P/c1-3-5-7-9-11-13-15-16-17-19-21-23-28-32-38(47)56-34-37(35-57-60(54,55)59-45-43(52)41(50)40(49)42(51)44(45)53)58-39(48)33-29-25-24-27-31-36(46)30-26-22-20-18-14-12-10-8-6-4-2/h6,8,12,14,20,22,24,26-27,30,36-37,40-46,49-53H,3-5,7,9-11,13,15-19,21,23,25,28-29,31-35H2,1-2H3,(H,54,55)/b8-6-,14-12-,22-20-,27-24-,30-26+
CH$LINK: INCHIKEY GEXOHNPNSDXCCI-VNGMVFGLSA-N
CH$LINK: PUBCHEM CID:134732145

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$FOCUSED_ION: PRECURSOR_M/Z 871.4978177
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0010000090-51d8fda61d8edac134bd
PK$NUM_PEAK: 221
PK$PEAK: m/z int. rel.int.
  78.96417 31 18
  127.0767 20 12
  152.9872 20 12
  152.9924 31 18
  152.9942 20 12
  152.9977 20 12
  152.9994 31 18
  153.0011 31 18
  155.064 20 12
  155.0675 31 18
  155.071 31 18
  155.0745 31 18
  155.0833 20 12
  161.1365 20 12
  190.1348 20 12
  222.993 31 18
  222.9951 20 12
  222.9972 31 18
  222.9993 31 18
  223.0014 61 35
  223.0035 41 24
  223.0056 31 18
  223.0077 20 12
  240.9947 20 12
  240.9969 41 24
  240.9991 112 65
  241.0013 92 53
  241.0035 153 89
  241.0057 163 95
  241.0078 112 65
  241.01 143 83
  241.0122 122 71
  241.0144 163 95
  241.0166 133 77
  241.0188 133 77
  241.021 61 35
  241.0232 31 18
  241.0254 41 24
  241.0276 31 18
  241.0319 20 12
  255.2013 20 12
  255.2035 31 18
  255.2058 41 24
  255.208 31 18
  255.2103 20 12
  255.2125 20 12
  255.2148 71 41
  255.217 41 24
  255.2193 61 35
  255.2215 82 48
  255.2238 122 71
  255.226 92 53
  255.2283 143 83
  255.2306 41 24
  255.2328 102 59
  255.2351 143 83
  255.2373 153 89
  255.2396 122 71
  255.2418 82 48
  255.2463 20 12
  255.2509 20 12
  259.018 20 12
  259.0225 20 12
  259.0248 20 12
  259.0316 31 18
  297.0335 51 30
  297.036 20 12
  297.0384 31 18
  297.0408 20 12
  297.0433 31 18
  297.0457 31 18
  299.1871 20 12
  299.192 20 12
  299.1944 20 12
  299.2018 41 24
  299.2042 61 35
  299.209 61 35
  299.2115 31 18
  299.214 20 12
  317.198 20 12
  317.2005 20 12
  317.203 61 35
  317.2055 51 30
  317.2081 51 30
  317.2106 92 53
  317.2131 41 24
  317.2156 61 35
  317.2181 51 30
  317.2206 112 65
  317.2231 31 18
  317.2256 20 12
  317.2281 20 12
  391.2084 20 12
  409.2245 20 12
  453.1827 31 18
  453.1857 71 41
  453.1887 61 35
  453.1917 31 18
  453.1947 61 35
  453.1977 71 41
  453.2007 82 48
  453.2037 82 48
  453.2067 112 65
  453.2097 71 41
  453.2127 41 24
  453.2157 51 30
  453.2188 71 41
  453.2217 61 35
  453.2248 31 18
  453.2278 51 30
  471.2032 31 18
  471.2063 20 12
  471.2155 20 12
  471.2308 31 18
  519.3066 20 12
  519.3098 20 12
  553.2747 31 18
  553.2846 20 12
  553.2946 41 24
  615.2143 20 12
  615.2283 31 18
  615.2318 61 35
  615.2353 31 18
  615.2388 82 48
  615.2423 82 48
  615.2458 31 18
  615.2493 82 48
  615.2528 102 59
  615.2563 122 71
  615.2598 194 113
  615.2633 143 83
  615.2668 102 59
  615.2703 61 35
  615.2738 71 41
  615.2773 71 41
  615.2808 61 35
  615.2843 71 41
  615.2878 31 18
  615.2913 51 30
  615.2948 41 24
  615.3088 20 12
  625.2924 20 12
  625.3065 20 12
  633.2348 31 18
  633.249 31 18
  633.2596 20 12
  633.2667 41 24
  633.2739 20 12
  680.3512 20 12
  680.3954 20 12
  763.4266 20 12
  868.7308 20 12
  868.7516 41 24
  868.764 20 12
  868.7973 20 12
  871.4069 20 12
  871.411 20 12
  871.4152 31 18
  871.4235 20 12
  871.4277 33 19
  871.4319 22 13
  871.436 45 26
  871.4402 80 46
  871.4443 79 46
  871.4485 116 67
  871.4527 131 76
  871.4568 340 198
  871.461 257 149
  871.4652 587 341
  871.4694 464 270
  871.4735 688 400
  871.4777 767 446
  871.4819 1057 614
  871.486 1244 723
  871.4902 1399 813
  871.4943 1245 724
  871.4985 1246 724
  871.5027 1197 696
  871.5068 1719 999
  871.511 1563 908
  871.5152 1432 832
  871.5193 1498 871
  871.5235 1306 759
  871.5276 1316 765
  871.5319 809 470
  871.536 723 420
  871.5402 627 364
  871.5443 489 284
  871.5485 430 250
  871.5527 415 241
  871.5568 332 193
  871.561 123 71
  871.5652 124 72
  871.5693 169 98
  871.5735 59 34
  871.5776 108 63
  871.5818 22 13
  871.586 34 20
  871.5901 12 7
  871.5943 23 13
  871.5984 35 20
  871.6027 20 12
  871.6235 20 12
  871.8151 13 8
  872.4777 31 18
  872.4818 20 12
  872.486 20 12
  872.4901 31 18
  872.5026 41 24
  872.5068 51 30
  872.511 31 18
  872.5151 31 18
  872.5235 20 12
  872.5276 31 18
  872.5318 41 24
  872.536 31 18
  872.5402 41 24
  872.5443 20 12
  872.5485 41 24
  872.5527 31 18
  872.5568 20 12
//