ACCESSION: MSBNK-RIKEN_IMS-LQA00308
RECORD_TITLE: PI(16:0/10-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$NAME: PI(16:0/10-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₇H₇₉O₁₄P
CH$EXACT_MASS: 898.520747
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CC\C=C/C\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C47H79O14P/c1-3-5-7-9-11-13-15-16-17-19-21-26-30-34-40(49)58-36-39(37-59-62(56,57)61-47-45(54)43(52)42(51)44(53)46(47)55)60-41(50)35-31-27-23-22-25-29-33-38(48)32-28-24-20-18-14-12-10-8-6-4-2/h6,8,12,14,20,23-25,27-29,32,38-39,42-48,51-55H,3-5,7,9-11,13,15-19,21-22,26,30-31,33-37H2,1-2H3,(H,56,57)/b8-6-,14-12-,24-20-,27-23-,29-25-,32-28+
CH$LINK: INCHIKEY UPTNXXBINLOTFN-UQRKTCNDSA-N
CH$LINK: PUBCHEM CID:134771207

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$FOCUSED_ION: PRECURSOR_M/Z 897.5134677
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0000000090-5fe9fc55053bdb2d1c1e
PK$NUM_PEAK: 227
PK$PEAK: m/z int. rel.int.
  78.96705 5 13
  113.9907 5 13
  134.9904 5 13
  152.9928 5 13
  152.9963 5 13
  152.9981 5 13
  153.0033 5 13
  153.0871 5 13
  153.0906 10 26
  153.0923 8 21
  153.0976 13 34
  181.0782 8 21
  181.0858 5 13
  181.0877 5 13
  181.0896 5 13
  181.0953 8 21
  222.9913 5 13
  222.9955 5 13
  222.9998 8 21
  223.0019 15 39
  223.004 8 21
  227.1699 5 13
  240.9951 5 13
  240.9995 5 13
  241.0017 13 34
  241.0039 20 52
  241.0061 20 52
  241.0083 20 52
  241.0105 43 112
  241.0127 20 52
  241.0149 28 73
  241.0171 18 47
  241.0193 36 93
  241.0214 13 34
  241.0236 10 26
  241.0302 10 26
  255.2107 5 13
  255.2175 8 21
  255.2197 8 21
  255.222 23 60
  255.2242 13 34
  255.2265 13 34
  255.2288 13 34
  255.231 13 34
  255.2333 20 52
  255.2355 36 93
  255.2378 15 39
  255.24 13 34
  255.2423 18 47
  255.2445 8 21
  255.2468 5 13
  259.0139 5 13
  259.0229 10 26
  259.032 5 13
  281.2178 5 13
  281.2202 8 21
  281.2225 5 13
  281.2249 5 13
  281.2296 13 34
  281.232 5 13
  281.2343 5 13
  281.2367 10 26
  281.2391 10 26
  281.2414 5 13
  281.2438 8 21
  281.2485 8 21
  281.2533 10 26
  281.258 5 13
  281.2651 5 13
  297.0316 5 13
  297.034 8 21
  297.0364 5 13
  297.0437 5 13
  297.0534 5 13
  299.2388 5 13
  315.041 5 13
  315.0435 5 13
  317.201 5 13
  317.2236 5 13
  325.1992 5 13
  325.2043 5 13
  325.2119 10 26
  325.2145 8 21
  325.2196 5 13
  325.2221 8 21
  343.2097 10 26
  343.2149 5 13
  343.2175 13 34
  343.2202 15 39
  343.2227 20 52
  343.2254 15 39
  343.228 10 26
  343.2306 8 21
  343.2332 5 13
  343.2358 13 34
  343.2384 8 21
  343.2411 10 26
  343.2437 8 21
  343.2489 5 13
  343.2541 5 13
  391.2032 5 13
  391.2116 5 13
  391.2144 10 26
  391.2172 5 13
  391.2199 5 13
  391.2227 13 34
  391.2255 10 26
  391.2283 10 26
  391.2311 8 21
  391.2367 5 13
  391.2395 5 13
  391.2422 8 21
  391.2451 5 13
  409.222 5 13
  409.242 5 13
  417.2386 5 13
  479.216 5 13
  479.2222 8 21
  553.2451 5 13
  553.2551 8 21
  553.2584 13 34
  553.2617 10 26
  553.265 13 34
  553.2683 5 13
  553.275 25 65
  553.2783 13 34
  553.2816 8 21
  553.2849 13 34
  553.2882 10 26
  553.2916 5 13
  553.2982 5 13
  553.3082 5 13
  553.3181 5 13
  571.2711 5 13
  571.2744 8 21
  571.2811 5 13
  571.2845 10 26
  571.2879 5 13
  571.298 8 21
  571.3047 8 21
  571.3115 8 21
  571.325 5 13
  579.2916 10 26
  579.3051 5 13
  597.3059 5 13
  625.282 5 13
  625.3173 5 13
  641.249 5 13
  641.2526 8 21
  641.2598 5 13
  641.2633 5 13
  641.274 5 13
  641.2776 5 13
  641.2883 5 13
  853.7827 5 13
  894.7104 5 13
  894.7188 8 21
  894.7315 5 13
  894.7484 5 13
  894.7568 5 13
  897.405 5 13
  897.4219 10 26
  897.4304 5 13
  897.4346 5 13
  897.4388 20 52
  897.4431 28 73
  897.4473 13 34
  897.4515 44 114
  897.4557 65 169
  897.46 54 140
  897.4642 68 176
  897.4684 110 285
  897.4727 132 343
  897.4769 172 446
  897.4811 119 309
  897.4854 197 511
  897.4896 218 566
  897.4938 275 714
  897.498 285 740
  897.5023 322 836
  897.5065 323 838
  897.5107 350 908
  897.515 323 838
  897.5192 332 861
  897.5234 375 973
  897.5276 340 882
  897.5319 385 999
  897.5361 334 867
  897.5403 286 742
  897.5446 246 638
  897.5488 189 490
  897.553 203 527
  897.5572 160 415
  897.5615 140 363
  897.5657 83 215
  897.5699 111 288
  897.5742 50 130
  897.5784 67 174
  897.5826 52 135
  897.5868 50 130
  897.5911 31 80
  897.5953 17 44
  897.5995 22 57
  897.6037 16 42
  897.608 5 13
  897.6164 5 13
  898.0265 5 13
  898.462 5 13
  898.4705 5 13
  898.4832 8 21
  898.4874 5 13
  898.4917 15 39
  898.4959 8 21
  898.5001 10 26
  898.5086 5 13
  898.5128 15 39
  898.517 20 52
  898.5212 5 13
  898.5255 13 34
  898.5297 10 26
  898.5339 20 52
  898.5382 8 21
  898.5424 8 21
  898.5466 10 26
  898.5551 8 21
  898.572 5 13
  899.507 5 13
//