ACCESSION: MSBNK-RIKEN_IMS-LQA00339
RECORD_TITLE: PI(18:0/14-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$NAME: PI(18:0/14-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₉H₈₃O₁₄P
CH$EXACT_MASS: 926.552047
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CC\C=C/C\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C49H83O14P/c1-3-5-7-9-11-12-13-14-15-16-17-21-24-28-32-36-42(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)37-33-29-25-22-19-18-20-23-27-31-35-40(50)34-30-26-10-8-6-4-2/h6,8,18-19,23,25-27,29-31,35,40-41,44-50,53-57H,3-5,7,9-17,20-22,24,28,32-34,36-39H2,1-2H3,(H,58,59)/b8-6-,19-18-,27-23-,29-25-,30-26-,35-31+
CH$LINK: INCHIKEY YGKHNBHVZIZHAN-BEYGNNPWSA-N
CH$LINK: PUBCHEM CID:134781139

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$SPLASH: splash10-004i-0000000009-0cba6098415ee1a2a42a
PK$NUM_PEAK: 181
PK$PEAK: m/z int. rel.int.
  78.96406 4 22
  78.96656 4 22
  161.1311 4 22
  170.0451 4 22
  179.0537 4 22
  205.1156 6 33
  205.1237 4 22
  205.1277 4 22
  205.1297 4 22
  205.1358 4 22
  223.0013 4 22
  240.9968 4 22
  241.0012 8 43
  241.0034 6 33
  241.0056 4 22
  241.01 22 119
  241.0122 6 33
  241.0144 8 43
  241.0166 18 98
  241.0187 8 43
  241.0209 4 22
  241.0231 8 43
  241.0253 6 33
  281.2362 4 22
  283.2345 4 22
  283.2463 4 22
  283.2487 4 22
  283.2511 4 22
  283.2534 10 54
  283.2558 4 22
  283.2582 4 22
  283.2606 16 87
  283.263 6 33
  283.2654 6 33
  283.2677 6 33
  283.2701 4 22
  283.2725 8 43
  283.2772 4 22
  290.0761 4 22
  290.0858 6 33
  290.093 4 22
  297.0408 4 22
  299.2359 4 22
  312.0674 4 22
  325.214 4 22
  325.2267 4 22
  330.087 4 22
  343.2067 4 22
  343.2119 4 22
  343.2145 6 33
  343.2171 8 43
  343.2197 10 54
  343.2223 10 54
  343.2249 10 54
  343.2276 8 43
  343.2302 6 33
  343.2328 10 54
  343.2354 4 22
  343.238 10 54
  343.2406 4 22
  419.2409 4 22
  419.264 4 22
  419.2697 4 22
  419.2784 8 43
  470.135 4 22
  470.1381 4 22
  470.1411 4 22
  470.1442 4 22
  470.1472 4 22
  470.1503 6 33
  470.1564 4 22
  470.1625 4 22
  470.1687 10 54
  470.1717 6 33
  479.2157 4 22
  479.2374 4 22
  519.1331 4 22
  536.4944 4 22
  581.3036 4 22
  581.307 4 22
  581.3104 4 22
  581.3172 4 22
  581.3274 4 22
  581.3308 6 33
  581.3342 4 22
  599.3041 4 22
  599.3076 8 43
  599.3145 4 22
  599.3179 10 54
  599.3282 4 22
  599.3317 4 22
  599.3386 4 22
  599.3421 4 22
  599.3455 4 22
  641.2598 4 22
  655.2305 4 22
  659.2746 4 22
  733.3938 4 22
  787.4209 4 22
  788.4506 4 22
  851.5541 4 22
  860.6033 4 22
  860.6199 4 22
  875.4939 4 22
  881.8051 4 22
  925.4204 6 33
  925.4247 4 22
  925.429 4 22
  925.4333 6 33
  925.4376 4 22
  925.4462 12 65
  925.4505 10 54
  925.4548 10 54
  925.459 20 109
  925.4634 16 87
  925.4677 10 54
  925.4719 22 119
  925.4763 20 109
  925.4805 29 157
  925.4848 33 179
  925.4891 41 223
  925.4934 29 157
  925.4977 47 255
  925.502 80 434
  925.5063 64 347
  925.5106 97 527
  925.5149 109 592
  925.5192 103 559
  925.5234 134 728
  925.5278 119 646
  925.532 171 928
  925.5363 132 717
  925.5406 168 912
  925.5449 153 831
  925.5492 149 809
  925.5535 153 831
  925.5578 155 842
  925.5621 184 999
  925.5664 167 907
  925.5707 154 836
  925.575 131 711
  925.5793 131 711
  925.5836 109 592
  925.5878 103 559
  925.5922 63 342
  925.5964 61 331
  925.6007 39 212
  925.605 29 157
  925.6093 16 87
  925.6136 20 109
  925.6179 12 65
  925.6222 10 54
  925.6265 4 22
  925.6308 6 33
  925.6351 6 33
  925.6437 4 22
  925.6737 4 22
  925.9099 4 22
  925.9184 6 33
  925.9227 4 22
  925.927 4 22
  925.9356 4 22
  925.9399 10 54
  925.9442 6 33
  925.9528 6 33
  925.957 4 22
  925.9614 8 43
  925.9656 4 22
  925.9742 6 33
  925.9828 4 22
  926.0043 4 22
  926.5196 4 22
  926.5239 6 33
  926.5582 4 22
  926.5626 6 33
  926.5711 4 22
  926.5797 4 22
  926.6012 4 22
  990.2848 4 22
  990.2937 4 22
  1196.668 4 22
//