ACCESSION: MSBNK-RIKEN_IMS-LQA00015
RECORD_TITLE: PC(14:0/20-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$NAME: PC(14:0/20-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₂H₇₆NO₉P
CH$EXACT_MASS: 769.525767
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCO
CH$IUPAC: InChI=1S/C42H76NO9P/c1-5-6-7-8-9-10-18-21-24-27-30-33-41(45)49-38-40(39-51-53(47,48)50-37-35-43(2,3)4)52-42(46)34-31-28-25-22-19-16-14-12-11-13-15-17-20-23-26-29-32-36-44/h11,13-14,16-17,20,22,25,40,44H,5-10,12,15,18-19,21,23-24,26-39H2,1-4H3/b13-11-,16-14-,20-17-,25-22-
CH$LINK: INCHIKEY RYLXJUAYJBSCLH-DDHPQPKWSA-N
CH$LINK: PUBCHEM CID:134765647

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$FOCUSED_ION: PRECURSOR_M/Z 828.5396225
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0udi-0015000900-af55a6ef9973453c9d4f
PK$NUM_PEAK: 165
PK$PEAK: m/z int. rel.int.
  168.0363 10 25
  168.0418 15 38
  168.0437 10 25
  168.0473 15 38
  224.0647 25 63
  224.0753 20 51
  224.0774 10 25
  227.1802 10 25
  227.1866 31 78
  227.1887 25 63
  227.1909 25 63
  227.193 61 154
  227.1951 82 207
  227.1972 66 167
  227.1994 127 321
  227.2015 102 258
  227.2036 163 412
  227.2057 97 245
  227.2079 71 180
  227.21 61 154
  227.2121 41 104
  227.2143 15 38
  227.2164 25 63
  227.2185 25 63
  245.2298 10 25
  273.2187 15 38
  273.2257 10 25
  275.2281 10 25
  275.2328 10 25
  275.2421 10 25
  281.2437 15 38
  289.2121 10 25
  289.2169 10 25
  293.2018 10 25
  301.2093 10 25
  301.2117 20 51
  301.2142 31 78
  301.2191 15 38
  301.224 36 91
  301.2264 15 38
  301.2289 15 38
  301.2313 10 25
  318.2271 10 25
  318.2448 10 25
  318.2599 10 25
  319.1919 10 25
  319.1995 10 25
  319.202 15 38
  319.2045 41 104
  319.207 46 116
  319.2095 83 210
  319.2121 114 288
  319.2146 151 382
  319.2171 218 551
  319.2196 239 604
  319.2221 235 594
  319.2247 229 579
  319.2272 358 905
  319.2297 224 567
  319.2322 259 655
  319.2347 203 513
  319.2373 263 665
  319.2398 191 483
  319.2423 103 260
  319.2448 113 286
  319.2473 72 182
  319.2499 36 91
  319.2524 41 104
  319.2549 15 38
  319.2574 15 38
  319.265 10 25
  320.2288 10 25
  320.2465 10 25
  434.2669 10 25
  452.2532 15 38
  452.2592 10 25
  452.2652 25 63
  452.2682 20 51
  452.2711 20 51
  452.2742 31 78
  452.2772 20 51
  452.2802 36 91
  452.2862 36 91
  452.2892 41 104
  452.2922 20 51
  452.2952 10 25
  452.3012 10 25
  452.3072 15 38
  526.2991 10 25
  752.1111 10 25
  752.1151 10 25
  752.4517 10 25
  754.4269 10 25
  754.4347 10 25
  754.4424 15 38
  754.4463 31 78
  754.4502 36 91
  754.454 46 116
  754.4579 26 66
  754.4618 94 238
  754.4657 99 250
  754.4695 73 185
  754.4734 105 266
  754.4773 152 384
  754.4812 178 450
  754.485 164 415
  754.489 248 627
  754.4928 195 493
  754.4967 322 814
  754.5005 266 673
  754.5045 294 744
  754.5083 357 903
  754.5122 395 999
  754.5161 372 941
  754.52 389 984
  754.5238 336 850
  754.5277 320 809
  754.5316 336 850
  754.5355 139 352
  754.5393 128 324
  754.5432 144 364
  754.5471 111 281
  754.551 106 268
  754.5548 47 119
  754.5587 59 149
  754.5626 37 94
  754.5665 42 106
  754.5703 15 38
  754.5742 37 94
  754.5781 20 51
  754.582 15 38
  755.5047 15 38
  755.5125 15 38
  769.4644 15 38
  769.4683 10 25
  769.4722 10 25
  769.484 10 25
  769.5074 10 25
  792.4796 10 25
  828.4686 15 38
  828.4767 10 25
  828.4848 10 25
  828.4929 15 38
  828.501 10 25
  828.5051 10 25
  828.5132 15 38
  828.5173 20 51
  828.5214 15 38
  828.5254 10 25
  828.5295 25 63
  828.5335 15 38
  828.5376 25 63
  828.5416 41 104
  828.5457 10 25
  828.5497 31 78
  828.5538 36 91
  828.5579 36 91
  828.562 20 51
  828.566 46 116
  828.5742 10 25
  828.5782 15 38
  828.5823 15 38
  828.5863 25 63
  828.5985 10 25
  828.6066 10 25
//