ACCESSION: MSBNK-RIKEN_IMS-LQA00302
RECORD_TITLE: PG(18:1/18-HETE); 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$NAME: PG(18:1/18-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₇O₁₁P
CH$EXACT_MASS: 812.520352
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC
CH$IUPAC: InChI=1S/C44H77O11P/c1-3-5-6-7-8-9-10-11-12-16-19-22-25-28-31-34-43(48)52-38-42(39-54-56(50,51)53-37-41(47)36-45)55-44(49)35-32-29-26-23-20-17-14-13-15-18-21-24-27-30-33-40(46)4-2/h11-12,14-15,17-18,23-24,26-27,40-42,45-47H,3-10,13,16,19-22,25,28-39H2,1-2H3,(H,50,51)/b12-11-,17-14-,18-15-,26-23-,27-24-
CH$LINK: INCHIKEY BJWQKMGDHNCCRW-SCJWGXKZSA-N
CH$LINK: PUBCHEM CID:134721210

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$FOCUSED_ION: PRECURSOR_M/Z 811.5130738
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03e9-0054000090-598927224ab953dc4ecb
PK$NUM_PEAK: 146
PK$PEAK: m/z int. rel.int.
  107.0853 10 25
  152.9903 10 25
  152.992 10 25
  152.9955 15 37
  152.9973 10 25
  217.1966 15 37
  217.1987 10 25
  257.2247 10 25
  261.1727 25 62
  261.1773 20 49
  261.1795 10 25
  261.1818 36 89
  261.1841 36 89
  261.1864 66 163
  261.1887 46 113
  261.1909 31 76
  261.1932 20 49
  261.1955 15 37
  261.2092 10 25
  275.2393 10 25
  280.3542 10 25
  280.3684 15 37
  280.3826 10 25
  280.3849 10 25
  280.3896 10 25
  281.2243 15 37
  281.2267 46 113
  281.229 41 101
  281.2314 57 141
  281.2338 83 205
  281.2361 177 437
  281.2385 131 323
  281.2409 213 525
  281.2432 277 683
  281.2456 339 836
  281.248 345 851
  281.2503 334 824
  281.2527 266 656
  281.255 302 745
  281.2574 256 631
  281.2598 188 464
  281.2621 83 205
  281.2645 68 168
  281.2669 89 220
  281.2693 21 52
  281.2716 21 52
  281.274 15 37
  281.2763 15 37
  281.2811 10 25
  282.2498 10 25
  282.264 10 25
  301.1892 10 25
  301.2039 20 49
  301.2063 15 37
  301.2088 15 37
  301.2112 41 101
  301.2137 36 89
  301.2161 41 101
  301.2186 36 89
  301.221 36 89
  301.2234 15 37
  301.2259 20 49
  301.2308 10 25
  301.2332 15 37
  301.2382 15 37
  301.7061 10 25
  319.1989 15 37
  319.2039 10 25
  319.2065 25 62
  319.209 41 101
  319.2115 56 138
  319.214 76 187
  319.2166 107 264
  319.2191 184 454
  319.2216 215 530
  319.2241 256 631
  319.2266 276 681
  319.2292 349 861
  319.2317 169 417
  319.2342 220 543
  319.2367 159 392
  319.2392 143 353
  319.2418 71 175
  319.2443 82 202
  319.2468 20 49
  319.2493 41 101
  319.2518 25 62
  319.2544 20 49
  319.2569 20 49
  319.2594 15 37
  319.2619 10 25
  455.2188 10 25
  455.2339 15 37
  465.3079 10 25
  474.757 10 25
  529.2415 10 25
  529.2512 15 37
  529.2577 10 25
  547.2482 10 25
  547.2745 10 25
  811.2406 10 25
  811.4456 10 25
  811.4576 25 62
  811.4616 62 153
  811.4656 83 205
  811.4697 156 385
  811.4737 105 259
  811.4777 130 321
  811.4818 252 622
  811.4857 251 619
  811.4897 268 661
  811.4938 244 602
  811.4978 259 639
  811.5018 355 876
  811.5059 336 829
  811.5099 356 878
  811.5139 287 708
  811.5179 261 644
  811.5219 288 710
  811.5259 281 693
  811.53 405 999
  811.534 245 604
  811.538 297 733
  811.542 266 656
  811.546 174 429
  811.55 181 446
  811.5541 143 353
  811.5581 121 298
  811.5621 79 195
  811.5661 74 183
  811.5701 48 118
  811.5742 52 128
  811.5782 37 91
  811.5822 20 49
  811.5862 15 37
  811.5903 36 89
  811.5943 20 49
  811.5983 15 37
  811.6023 10 25
  811.6104 10 25
  812.4788 10 25
  812.515 10 25
  812.5231 15 37
  812.5271 10 25
  812.5311 10 25
  812.5472 15 37
//