MassBank Record: MSBNK-RIKEN_IMS-LQA00153
ACCESSION: MSBNK-RIKEN_IMS-LQA00153
RECORD_TITLE: PC(18:1e/20-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$NAME: PC(18:1e/20-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C48H84NO8P
CH$EXACT_MASS: 833.593452
CH$SMILES: CCCCCCCCCCCCCCCC\C=C/OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CC
CH$IUPAC: InChI=1S/C48H84NO8P/c1-6-8-9-10-11-12-13-14-15-20-23-26-29-32-35-38-42-54-44-47(45-56-58(52,53)55-43-41-49(3,4)5)57-48(51)40-37-34-31-28-25-22-19-17-16-18-21-24-27-30-33-36-39-46(50)7-2/h16-17,21-22,24-25,30-31,33-34,36,38-39,42,46-47,50H,6-15,18-20,23,26-29,32,35,37,40-41,43-45H2,1-5H3/b17-16-,24-21-,25-22-,33-30-,34-31-,39-36+,42-38-
CH$LINK: INCHIKEY
XXISELSPMCYERP-GHCOQMPYSA-N
CH$LINK: PUBCHEM
CID:134780202
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 892.6073082
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-014i-0001000090-a9ed3d11725b073dbcb4
PK$NUM_PEAK: 194
PK$PEAK: m/z int. rel.int.
81.07159 20 24
187.1464 20 24
201.162 20 24
241.1831 20 24
241.1919 92 111
241.1941 41 50
241.1985 71 86
241.2028 20 24
241.205 20 24
241.2072 31 38
281.2151 20 24
281.2198 20 24
281.2222 61 74
281.2245 61 74
281.2269 41 50
281.2293 31 38
281.2316 31 38
281.234 41 50
281.2364 20 24
281.2411 51 62
281.2435 20 24
285.1804 31 38
285.1828 61 74
285.1852 51 62
285.1875 20 24
285.1899 41 50
285.1947 51 62
285.1995 51 62
299.2141 20 24
299.2288 20 24
299.2312 31 38
299.2336 20 24
299.2361 51 62
299.2385 51 62
299.241 61 74
299.2434 20 24
299.2458 31 38
299.2483 20 24
299.2532 31 38
299.2581 31 38
325.1965 20 24
325.2067 41 50
325.2092 41 50
325.2118 31 38
325.2143 82 99
325.2168 61 74
325.2194 31 38
325.2219 71 86
325.2245 61 74
325.2321 31 38
325.2372 20 24
343.2043 20 24
343.207 31 38
343.2096 20 24
343.2122 61 74
343.2148 92 111
343.2174 153 185
343.22 71 86
343.2227 163 197
343.2253 163 197
343.2279 173 209
343.2305 112 136
343.2331 102 124
343.2357 153 185
343.2383 173 209
343.2409 82 99
343.2436 41 50
343.2462 82 99
343.2488 31 38
343.2514 20 24
343.254 20 24
474.321 20 24
474.324 31 38
474.3271 20 24
474.3302 41 50
474.3333 20 24
474.3363 31 38
474.3394 51 62
474.3425 41 50
474.3517 20 24
474.3578 20 24
492.2989 20 24
492.3115 31 38
492.3146 20 24
492.3208 31 38
492.324 20 24
492.3271 31 38
492.3302 51 62
492.3365 122 148
492.3396 92 111
492.3427 92 111
492.3459 61 74
492.349 82 99
492.3521 71 86
492.3553 82 99
492.3584 82 99
492.3615 41 50
492.3647 41 50
492.3678 61 74
492.3709 61 74
492.3741 31 38
492.3929 20 24
747.4702 20 24
747.4857 31 38
747.4895 20 24
747.4972 41 50
747.5011 31 38
747.5126 20 24
747.5165 20 24
747.5204 20 24
747.5281 20 24
816.0224 20 24
818.5031 42 51
818.5071 31 38
818.5112 73 88
818.5153 106 128
818.5193 21 25
818.5233 32 39
818.5273 88 107
818.5314 143 173
818.5354 264 320
818.5394 156 189
818.5435 228 276
818.5475 279 338
818.5516 545 660
818.5556 516 625
818.5596 521 631
818.5637 540 654
818.5677 732 886
818.5718 825 999
818.5758 609 737
818.5798 608 736
818.5839 553 670
818.5879 801 970
818.5919 699 846
818.5959 617 747
818.6 550 666
818.6041 481 582
818.6081 593 718
818.6121 482 584
818.6161 302 366
818.6202 247 299
818.6242 290 351
818.6282 66 80
818.6323 55 67
818.6364 56 68
818.6404 33 40
818.6444 56 68
818.6484 45 54
818.6525 22 27
818.6565 11 13
819.5409 20 24
819.549 20 24
819.5692 20 24
819.5773 20 24
819.5813 20 24
819.5894 31 38
819.5934 31 38
819.6015 20 24
819.6055 20 24
819.6096 20 24
819.6216 20 24
832.5949 20 24
833.5112 20 24
833.5234 20 24
833.5316 20 24
892.511 20 24
892.549 20 24
892.5532 20 24
892.5616 31 38
892.5659 20 24
892.5743 20 24
892.5785 51 62
892.5827 61 74
892.5869 71 86
892.5911 92 111
892.5953 51 62
892.5995 41 50
892.6038 51 62
892.608 41 50
892.6122 61 74
892.6164 41 50
892.6207 82 99
892.6249 51 62
892.6291 51 62
892.6333 71 86
892.6375 20 24
892.6417 71 86
892.6459 102 124
892.6501 41 50
892.6544 71 86
892.6586 41 50
892.6712 20 24
892.6796 20 24
//