ACCESSION: MSBNK-RIKEN_IMS-LQA00349
RECORD_TITLE: PI(18:0/7-HDoHE); 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$NAME: PI(18:0/7-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₉H₈₃O₁₄P
CH$EXACT_MASS: 926.552047
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CC\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C49H83O14P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-32-36-42(51)60-38-41(39-61-64(58,59)63-49-47(56)45(54)44(53)46(55)48(49)57)62-43(52)37-33-29-31-35-40(50)34-30-27-25-23-21-19-16-14-12-10-8-6-4-2/h6,8,12,14,19,21,25,27,29-31,34,40-41,44-50,53-57H,3-5,7,9-11,13,15-18,20,22-24,26,28,32-33,35-39H2,1-2H3,(H,58,59)/b8-6-,14-12-,21-19-,27-25-,31-29-,34-30+
CH$LINK: INCHIKEY WBWGFCHAGRKUKE-VDGZQNIWSA-N
CH$LINK: PUBCHEM CID:134775226

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$FOCUSED_ION: PRECURSOR_M/Z 925.5447679
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0000000009-00b46c022a7c72f60aea
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  141.0565 10 33
  201.1702 15 49
  223.0016 10 33
  240.9993 15 49
  241.0036 10 33
  241.0058 10 33
  241.0102 10 33
  241.019 10 33
  281.2247 15 49
  281.2318 10 33
  281.2436 10 33
  283.2514 10 33
  283.2633 25 82
  283.2657 10 33
  283.268 31 102
  283.2728 10 33
  283.2847 10 33
  297.0387 10 33
  315.0309 10 33
  325.2246 10 33
  343.2176 10 33
  343.2228 15 49
  343.228 10 33
  343.2306 10 33
  343.2332 10 33
  343.2385 10 33
  419.2444 10 33
  419.2531 20 66
  419.2588 10 33
  419.2646 10 33
  581.2808 10 33
  581.2978 20 66
  581.3182 10 33
  581.3216 10 33
  581.325 10 33
  599.3155 10 33
  599.3224 10 33
  599.3293 10 33
  599.3535 10 33
  641.2752 10 33
  862.6718 10 33
  925.4652 15 49
  925.4695 25 82
  925.4738 15 49
  925.4824 15 49
  925.4867 25 82
  925.491 31 102
  925.4952 67 219
  925.4996 56 183
  925.5038 47 154
  925.5081 140 459
  925.5125 94 308
  925.5167 136 445
  925.521 104 341
  925.5253 178 583
  925.5296 173 567
  925.5339 174 570
  925.5382 268 878
  925.5425 216 707
  925.5468 305 999
  925.5511 289 947
  925.5554 248 812
  925.5596 206 675
  925.564 263 861
  925.5682 216 707
  925.5725 163 534
  925.5768 195 639
  925.5811 158 518
  925.5854 169 554
  925.5897 137 449
  925.594 110 360
  925.5983 94 308
  925.6026 78 255
  925.6069 78 255
  925.6111 36 118
  925.6155 25 82
  925.6198 15 49
  925.6284 36 118
  925.6326 15 49
  925.6584 15 49
  925.6713 10 33
  926.5172 10 33
  926.5386 10 33
  926.5472 10 33
  926.5558 15 49
  926.5601 10 33
  926.5644 10 33
  926.5859 10 33
//