ACCESSION: MSBNK-RIKEN_IMS-LQA00026
RECORD_TITLE: PC(15:0/12-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$NAME: PC(15:0/12-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₈NO₉P
CH$EXACT_MASS: 783.541417
CH$SMILES: CCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCCC
CH$IUPAC: InChI=1S/C43H78NO9P/c1-6-8-10-12-14-15-16-17-18-22-26-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44(3,4)5)53-43(47)35-31-27-23-20-19-21-25-29-33-40(45)32-28-24-13-11-9-7-2/h20-21,23-25,28-29,33,40-41,45H,6-19,22,26-27,30-32,34-39H2,1-5H3/b23-20-,25-21-,28-24-,33-29+
CH$LINK: INCHIKEY PUYKCHAMBLSVMM-RCVWLJBVSA-N
CH$LINK: PUBCHEM CID:134759453

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$FOCUSED_ION: PRECURSOR_M/Z 842.5552726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-014i-0012000900-6b47fcc90fed49d29793
PK$NUM_PEAK: 143
PK$PEAK: m/z int. rel.int.
  81.07403 7 45
  135.1126 7 45
  168.0381 7 45
  179.1028 7 45
  179.1046 14 90
  179.1103 10 64
  179.1122 10 64
  179.1179 7 45
  224.0647 7 45
  240.4695 7 45
  241.2008 10 64
  241.203 10 64
  241.2052 10 64
  241.2074 20 128
  241.2096 27 173
  241.2118 24 154
  241.214 44 282
  241.2162 44 282
  241.2184 20 128
  241.2205 51 327
  241.2227 48 307
  241.2249 41 263
  241.2271 27 173
  241.2293 10 64
  241.2315 10 64
  241.2337 7 45
  255.233 7 45
  257.2138 7 45
  257.2161 7 45
  257.2206 7 45
  257.2228 10 64
  257.2296 7 45
  282.2527 7 45
  301.2093 7 45
  301.2118 7 45
  301.2142 7 45
  301.2167 20 128
  301.2191 14 90
  301.2216 10 64
  301.224 14 90
  301.2264 14 90
  319.2071 7 45
  319.2096 10 64
  319.2121 24 154
  319.2146 14 90
  319.2172 27 173
  319.2197 37 237
  319.2222 65 416
  319.2247 54 346
  319.2272 24 154
  319.2298 61 391
  319.2323 41 263
  319.2348 58 371
  319.2373 27 173
  319.2398 31 199
  319.2424 31 199
  319.2474 7 45
  319.2499 7 45
  448.2713 7 45
  454.0345 7 45
  466.262 7 45
  466.2864 14 90
  466.2894 10 64
  466.2925 17 109
  466.2955 7 45
  466.2986 10 64
  466.3016 14 90
  466.3047 20 128
  466.3077 14 90
  466.3108 10 64
  466.3169 7 45
  466.329 7 45
  697.4595 10 64
  766.0988 7 45
  766.1456 7 45
  768.4477 10 64
  768.4633 14 90
  768.4672 10 64
  768.4711 20 128
  768.475 17 109
  768.4789 37 237
  768.4829 27 173
  768.4868 20 128
  768.4907 58 371
  768.4946 82 525
  768.4985 58 371
  768.5024 85 544
  768.5063 102 653
  768.5103 129 826
  768.5142 119 762
  768.5181 112 717
  768.522 109 698
  768.5259 139 890
  768.5298 109 698
  768.5338 156 999
  768.5377 122 781
  768.5416 116 743
  768.5455 95 608
  768.5494 85 544
  768.5533 65 416
  768.5572 48 307
  768.5611 61 391
  768.565 78 500
  768.569 20 128
  768.5729 24 154
  768.5768 14 90
  768.5807 20 128
  768.5846 10 64
  768.5924 10 64
  768.5963 14 90
  769.4885 7 45
  769.4963 7 45
  769.5237 7 45
  769.5276 10 64
  769.5315 10 64
  769.5354 7 45
  769.5433 10 64
  769.5472 10 64
  769.5511 7 45
  769.555 10 64
  769.5589 7 45
  769.5667 7 45
  782.5298 7 45
  782.5575 7 45
  783.4972 7 45
  842.4373 7 45
  842.4741 7 45
  842.4864 7 45
  842.5069 7 45
  842.5151 14 90
  842.5233 7 45
  842.5273 17 109
  842.5355 7 45
  842.5438 7 45
  842.5479 20 128
  842.5519 14 90
  842.556 7 45
  842.5683 7 45
  842.5724 17 109
  842.5765 7 45
  842.5847 10 64
  842.6011 10 64
  842.6052 10 64
//