MassBank Record: MSBNK-RIKEN_IMS-LQA00308
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
//