MassBank Record: MSBNK-RIKEN_IMS-LQA00312
ACCESSION: MSBNK-RIKEN_IMS-LQA00312
RECORD_TITLE: PI(16:0/13-HODE); 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$NAME: PI(16:0/13-HODE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C43H79O14P
CH$EXACT_MASS: 850.520747
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C=C/C(O)CCCCC
CH$IUPAC: InChI=1S/C43H79O14P/c1-3-5-7-8-9-10-11-12-13-16-19-22-26-30-36(45)54-32-35(33-55-58(52,53)57-43-41(50)39(48)38(47)40(49)42(43)51)56-37(46)31-27-23-20-17-14-15-18-21-25-29-34(44)28-24-6-4-2/h18,21,25,29,34-35,38-44,47-51H,3-17,19-20,22-24,26-28,30-33H2,1-2H3,(H,52,53)/b21-18-,29-25+
CH$LINK: INCHIKEY
VCQUGGHDBKGPHY-RSQAHCHISA-N
CH$LINK: PUBCHEM
CID:134772581
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 849.5134677
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-0020000090-5ec4473981d4a36cc522
PK$NUM_PEAK: 220
PK$PEAK: m/z int. rel.int.
78.96308 20 10
96.96758 20 10
152.9852 20 10
152.9869 20 10
152.9956 31 15
152.9974 31 15
153.0026 20 10
195.1327 20 10
195.1366 31 15
195.1386 41 20
195.1425 31 15
195.1445 31 15
195.1465 20 10
195.1484 20 10
222.9917 31 15
222.9938 61 30
222.9959 71 35
222.998 41 20
223.0001 31 15
223.0022 51 25
223.0043 143 71
223.0064 41 20
223.0085 20 10
223.0106 20 10
240.9958 20 10
240.998 31 15
241.0002 41 20
241.0024 92 46
241.0046 122 60
241.0067 92 46
241.0089 235 116
241.0111 173 86
241.0133 214 106
241.0155 184 91
241.0177 143 71
241.0199 143 71
241.0221 133 66
241.0243 61 30
241.0265 71 35
241.0352 20 10
255.2139 20 10
255.2161 31 15
255.2184 20 10
255.2206 41 20
255.2229 51 25
255.2251 133 66
255.2274 153 76
255.2296 194 96
255.2319 255 126
255.2341 204 101
255.2364 194 96
255.2387 163 81
255.2409 112 55
255.2432 61 30
255.2454 82 41
255.2477 41 20
255.2499 31 15
255.2522 20 10
255.2544 20 10
255.2567 20 10
259.0125 20 10
259.0216 20 10
259.0262 20 10
277.2039 20 10
277.2063 31 15
277.2086 20 10
277.211 20 10
277.2133 20 10
277.2157 31 15
277.218 61 30
277.2204 20 10
277.2251 20 10
277.2274 41 20
285.5992 21 10
294.3158 21 10
295.2049 20 10
295.2073 52 26
295.2097 52 26
295.2121 93 46
295.2146 166 82
295.217 261 129
295.2194 188 93
295.2218 178 88
295.2243 407 201
295.2267 436 216
295.2291 464 230
295.2315 209 103
295.2339 373 185
295.2364 196 97
295.2388 195 97
295.2412 83 41
295.2437 52 26
295.2461 11 5
295.2485 11 5
297.0332 31 15
297.0356 31 15
297.038 41 20
297.0429 41 20
297.0453 20 10
297.0478 31 15
315.043 31 15
315.0455 20 10
315.058 20 10
391.2178 51 25
391.2234 51 25
391.2262 31 15
391.2289 51 25
391.2318 61 30
391.2345 31 15
391.2373 20 10
391.2485 20 10
431.1975 41 20
431.2004 41 20
431.2033 31 15
431.2063 41 20
431.2092 92 46
431.2121 92 46
431.2151 61 30
431.218 51 25
431.2209 92 46
431.2238 92 46
431.2268 82 41
431.2297 51 25
431.2326 41 20
431.2356 51 25
431.2385 20 10
449.2255 20 10
449.2435 20 10
553.2419 20 10
553.2585 31 15
553.2618 20 10
553.2652 31 15
553.2685 31 15
553.2751 71 35
553.2784 41 20
553.2817 31 15
553.2851 31 15
553.2884 31 15
553.2917 61 30
553.295 41 20
553.2983 41 20
553.3017 31 15
553.3083 20 10
593.248 31 15
593.2514 51 25
593.2549 51 25
593.2583 61 30
593.2617 41 20
593.2652 71 35
593.2686 102 50
593.272 20 10
593.2755 122 60
593.2789 41 20
593.2823 92 46
593.2858 82 41
593.2892 143 71
593.2927 51 25
593.2961 31 15
593.2996 31 15
593.3167 31 15
611.2673 20 10
611.2813 20 10
611.2848 20 10
611.3092 20 10
767.5256 20 10
846.8593 20 10
849.4152 20 10
849.4235 20 10
849.4276 20 10
849.4317 20 10
849.4523 57 28
849.4564 46 23
849.4604 57 28
849.4646 150 74
849.4687 154 76
849.4728 263 130
849.4769 474 235
849.481 562 278
849.4852 738 365
849.4893 971 481
849.4933 1261 624
849.4975 1158 573
849.5016 1524 754
849.5057 1513 749
849.5098 1580 782
849.5139 1664 824
849.5181 2018 999
849.5222 1911 946
849.5262 1911 946
849.5304 1726 854
849.5345 1713 848
849.5386 1552 768
849.5427 1257 622
849.5468 939 465
849.551 748 370
849.5551 785 389
849.5591 505 250
849.5633 578 286
849.5674 303 150
849.5715 291 144
849.5756 130 64
849.5797 125 62
849.5839 62 31
849.588 61 30
849.592 76 38
849.5962 12 6
849.6003 13 6
849.6085 35 17
849.6332 23 11
849.7155 20 10
850.3819 20 10
850.4847 20 10
850.493 20 10
850.5012 20 10
850.5053 20 10
850.5095 20 10
850.5135 20 10
850.5177 20 10
850.5341 31 15
850.5424 12 6
//