ACCESSION: MSBNK-RIKEN_IMS-LQA00371
RECORD_TITLE: PI(18:1e/20-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$NAME: PI(18:1e/20-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₇H₈₃O₁₃P
CH$EXACT_MASS: 887.144
CH$SMILES: CCCCCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCO
CH$IUPAC: InChI=1S/C47H83O13P/c1-2-3-4-5-6-7-8-9-10-16-19-22-25-28-31-34-37-57-38-40(39-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)35-32-29-26-23-20-17-14-12-11-13-15-18-21-24-27-30-33-36-48/h11,13-14,17-18,21,23,26,34,37,40,42-48,50-54H,2-10,12,15-16,19-20,22,24-25,27-33,35-36,38-39H2,1H3,(H,55,56)/b13-11-,17-14-,21-18-,26-23-,37-34-
CH$LINK: INCHIKEY IREMXRJEWAASIQ-CNQVUORDSA-N
CH$LINK: PUBCHEM CID:134739128

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$FOCUSED_ION: PRECURSOR_M/Z 885.5498532
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00kr-0036320090-db29c94273e99baef891
PK$NUM_PEAK: 231
PK$PEAK: m/z int. rel.int.
  78.94932 12 33
  78.95431 24 66
  78.95555 12 33
  78.9568 36 99
  78.95804 36 99
  78.95929 12 33
  78.96054 12 33
  78.96178 24 66
  78.96303 12 33
  89.02048 12 33
  89.0218 12 33
  89.02445 12 33
  89.02577 24 66
  96.96461 12 33
  96.96737 12 33
  96.97013 12 33
  135.1174 24 66
  147.1174 24 66
  152.9911 12 33
  152.9946 12 33
  163.075 12 33
  163.084 12 33
  191.1073 12 33
  191.1093 12 33
  203.1755 12 33
  203.1835 12 33
  205.1113 12 33
  205.1153 12 33
  206.6387 12 33
  206.6447 12 33
  209.869 36 99
  217.113 12 33
  217.1274 12 33
  218.6283 24 66
  222.3227 12 33
  222.3269 12 33
  222.9924 12 33
  222.9966 36 99
  222.9987 12 33
  223.0008 24 66
  223.005 12 33
  234.4112 12 33
  234.4155 12 33
  240.2514 24 66
  240.989 12 33
  240.9998 12 33
  241.0042 60 165
  241.0064 166 456
  241.0086 76 209
  241.0107 95 261
  241.0129 63 173
  241.0151 71 195
  241.0173 48 132
  241.0195 90 247
  241.0216 24 66
  241.0282 12 33
  241.0303 12 33
  245.227 12 33
  245.2292 12 33
  245.2336 12 33
  247.243 12 33
  247.2452 12 33
  247.2496 12 33
  248.1016 12 33
  248.1038 12 33
  253.2087 12 33
  253.2109 12 33
  253.2131 12 33
  253.2176 24 66
  253.2243 12 33
  257.2216 12 33
  257.2261 12 33
  259.0265 12 33
  259.0287 12 33
  259.031 12 33
  271.2021 12 33
  271.2114 12 33
  273.213 12 33
  273.2177 12 33
  273.22 12 33
  273.2223 36 99
  273.2269 12 33
  275.222 12 33
  275.2243 12 33
  275.229 12 33
  275.2336 24 66
  275.236 12 33
  275.2383 36 99
  275.2406 12 33
  289.2047 12 33
  289.2166 12 33
  289.219 24 66
  289.2237 24 66
  289.2261 12 33
  301.1949 12 33
  301.1974 12 33
  301.1998 12 33
  301.2071 36 99
  301.2095 24 66
  301.212 64 176
  301.2144 36 99
  301.2168 60 165
  301.2193 36 99
  301.2217 60 165
  301.2242 12 33
  319.1632 12 33
  319.1933 12 33
  319.2058 36 99
  319.2083 24 66
  319.2108 94 258
  319.2133 64 176
  319.2159 147 403
  319.2184 156 428
  319.2209 292 801
  319.2234 285 782
  319.2259 304 834
  319.2284 275 755
  319.2309 246 675
  319.2334 117 321
  319.2359 148 406
  319.2384 73 200
  319.2409 84 231
  319.2434 48 132
  319.2459 12 33
  319.2484 59 162
  319.2635 12 33
  320.224 12 33
  320.2265 12 33
  403.2327 24 66
  403.2355 36 99
  403.2383 12 33
  403.2411 36 99
  403.2439 48 132
  403.2468 36 99
  403.2496 101 277
  403.2524 107 294
  403.2552 144 395
  403.258 173 475
  403.2608 192 527
  403.2636 127 349
  403.2664 84 231
  403.2693 78 214
  403.2721 24 66
  403.2749 48 132
  403.2777 24 66
  403.2805 36 99
  403.2834 24 66
  421.2488 12 33
  421.2603 12 33
  421.2632 12 33
  421.2718 12 33
  421.2804 12 33
  489.2731 12 33
  489.3072 12 33
  501.425 12 33
  501.4344 12 33
  525.8448 12 33
  525.8512 12 33
  537.851 12 33
  537.8543 12 33
  565.2906 36 99
  565.2939 12 33
  565.2973 24 66
  565.3007 36 99
  565.304 24 66
  565.3073 36 99
  565.3107 48 132
  565.314 36 99
  565.3173 24 66
  565.3207 63 173
  565.3273 36 99
  565.3307 12 33
  565.334 36 99
  565.3373 12 33
  583.2751 12 33
  583.2988 36 99
  583.3056 12 33
  583.309 48 132
  583.3124 12 33
  583.3158 12 33
  583.3192 68 187
  583.3259 24 66
  583.3293 24 66
  583.3361 24 66
  583.3395 24 66
  583.3497 12 33
  583.3564 24 66
  583.3666 12 33
  723.481 12 33
  723.5074 12 33
  781.5041 12 33
  781.5119 12 33
  781.5433 12 33
  882.707 12 33
  882.732 12 33
  882.7487 12 33
  885.4594 12 33
  885.4844 12 33
  885.4969 24 66
  885.5011 24 66
  885.5053 36 99
  885.5136 24 66
  885.5178 88 242
  885.522 67 184
  885.5261 80 220
  885.5303 268 736
  885.5345 248 681
  885.5387 303 832
  885.5428 267 733
  885.547 274 752
  885.5512 364 999
  885.5554 324 889
  885.5596 296 812
  885.5637 245 672
  885.5679 156 428
  885.5721 178 489
  885.5762 59 162
  885.5804 82 225
  885.5846 63 173
  885.5887 59 162
  885.593 36 99
  885.5971 47 129
  885.6013 24 66
  885.6055 12 33
  885.6389 12 33
  886.5949 12 33
  886.6367 12 33
  886.762 12 33
  886.7703 12 33
  890.9016 12 33
  890.9351 12 33
//