MassBank Record: MSBNK-RIKEN_IMS-LQA00229
ACCESSION: MSBNK-RIKEN_IMS-LQA00229
RECORD_TITLE: PE(18:0/10-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$NAME: PE(18:0/10-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C45H78NO9P
CH$EXACT_MASS: 807.541417
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C45H78NO9P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-28-32-36-44(48)52-40-43(41-54-56(50,51)53-39-38-46)55-45(49)37-33-29-25-24-27-31-35-42(47)34-30-26-22-20-14-12-10-8-6-4-2/h6,8,12,14,22,25-27,29-31,34,42-43,47H,3-5,7,9-11,13,15-21,23-24,28,32-33,35-41,46H2,1-2H3,(H,50,51)/b8-6-,14-12-,26-22-,29-25-,31-27-,34-30+
CH$LINK: INCHIKEY
IFLZUGHHYGVYEX-DFYBDFPKSA-N
CH$LINK: PUBCHEM
CID:134737816
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 806.5341436
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-0031000090-8bf7f90bfab8d3acd531
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
135.1233 20 57
140.0133 31 89
153.0819 31 89
153.0889 41 118
153.0907 41 118
153.0941 41 118
161.128 20 57
161.1298 31 89
181.0858 20 57
181.0915 41 118
190.1313 31 89
196.0365 20 57
196.0404 20 57
253.2218 31 89
255.2308 20 57
271.2212 20 57
271.2259 20 57
281.2151 20 57
281.2223 102 293
281.2246 41 118
281.227 41 118
281.2294 41 118
281.2317 41 118
281.2341 20 57
281.2388 20 57
281.2412 31 89
281.2506 20 57
281.2601 20 57
283.2418 20 57
283.249 20 57
283.2513 71 204
283.2537 112 322
283.2561 122 350
283.2585 133 382
283.2608 61 175
283.2632 153 439
283.2656 133 382
283.2679 112 322
283.2703 102 293
283.2727 92 264
283.2751 61 175
283.2774 51 146
283.2822 31 89
284.271 20 57
299.2458 20 57
325.2167 31 89
325.2243 31 89
343.2067 20 57
343.2093 61 175
343.2119 41 118
343.2145 20 57
343.2171 31 89
343.2197 41 118
343.2224 71 204
343.225 20 57
343.2276 61 175
343.2302 92 264
343.2328 31 89
343.2354 71 204
343.238 20 57
462.2837 20 57
471.0405 20 57
480.269 20 57
480.2876 20 57
480.2907 20 57
480.2969 20 57
480.3 20 57
480.3031 20 57
480.3062 20 57
480.3093 31 89
480.3123 31 89
480.3154 51 146
480.3185 41 118
732.4868 20 57
732.5249 31 89
805.5848 21 60
806.4581 20 57
806.462 41 118
806.4741 20 57
806.4781 51 146
806.4821 103 296
806.4861 72 207
806.4901 83 238
806.4941 114 327
806.4981 62 178
806.5021 167 479
806.5062 126 362
806.5101 240 689
806.5142 200 574
806.5182 347 996
806.5222 222 637
806.5262 315 904
806.5302 348 999
806.5342 263 755
806.5382 253 726
806.5422 232 666
806.5462 264 758
806.5502 338 970
806.5542 180 517
806.5582 254 729
806.5623 147 422
806.5662 105 301
806.5703 157 451
806.5743 32 92
806.5782 52 149
806.5823 62 178
806.5863 21 60
806.5903 42 121
806.5943 31 89
806.6023 20 57
807.5242 20 57
807.5363 20 57
807.5403 31 89
//