ACCESSION: MSBNK-RIKEN_IMS-LQA00135
RECORD_TITLE: PC(18:1/14-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$NAME: PC(18:1/14-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₈H₈₂NO₉P
CH$EXACT_MASS: 847.572717
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C48H82NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-24-27-31-35-39-47(51)55-43-46(44-57-59(53,54)56-42-41-49(3,4)5)58-48(52)40-36-32-28-25-22-21-23-26-30-34-38-45(50)37-33-29-13-11-9-7-2/h9,11,17-18,21-22,26,28-30,32-34,38,45-46,50H,6-8,10,12-16,19-20,23-25,27,31,35-37,39-44H2,1-5H3/b11-9-,18-17-,22-21-,30-26-,32-28-,33-29-,38-34+
CH$LINK: INCHIKEY IUKGBIFVCRMEIQ-CSVXSLSZSA-N
CH$LINK: PUBCHEM CID:134739459

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$FOCUSED_ION: PRECURSOR_M/Z 906.5865727
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-001i-0021000090-5c9d07598dc95e62e389
PK$NUM_PEAK: 220
PK$PEAK: m/z int. rel.int.
  109.104 10 25
  161.1273 10 25
  168.0453 10 25
  168.0508 10 25
  179.112 7 17
  189.13 7 17
  205.1174 7 17
  205.1195 7 17
  205.1215 14 35
  205.1235 10 25
  205.1255 20 49
  224.0728 10 25
  224.075 10 25
  233.1197 7 17
  234.1182 7 17
  234.1204 7 17
  234.1225 7 17
  234.1269 7 17
  234.1312 7 17
  281.2029 10 25
  281.2101 7 17
  281.2124 10 25
  281.2148 14 35
  281.2171 14 35
  281.2195 7 17
  281.2219 17 42
  281.2242 24 59
  281.2266 14 35
  281.229 31 76
  281.2314 51 126
  281.2337 68 168
  281.2361 75 185
  281.2384 92 227
  281.2408 139 343
  281.2432 163 402
  281.2455 167 412
  281.2479 197 486
  281.2503 167 412
  281.2526 129 318
  281.255 170 419
  281.2574 92 227
  281.2597 95 234
  281.2621 58 143
  281.2645 41 101
  281.2668 41 101
  281.2715 14 35
  281.2739 10 25
  281.2787 7 17
  299.2357 7 17
  307.2628 10 25
  307.2727 7 17
  317.2029 7 17
  325.2114 7 17
  325.2139 7 17
  325.2165 7 17
  325.219 14 35
  325.2215 7 17
  325.2266 20 49
  343.2013 10 25
  343.2039 7 17
  343.2091 27 67
  343.2118 14 35
  343.2144 17 42
  343.217 41 101
  343.2196 58 143
  343.2222 48 118
  343.2248 44 109
  343.2274 102 252
  343.23 65 160
  343.2327 61 150
  343.2353 48 118
  343.2379 27 67
  343.2405 34 84
  343.2431 37 91
  343.2457 20 49
  343.2484 7 17
  343.2536 7 17
  343.2562 7 17
  357.2375 7 17
  488.2991 7 17
  488.3147 7 17
  503.2847 7 17
  506.2963 7 17
  506.3026 10 25
  506.3058 10 25
  506.309 7 17
  506.3122 10 25
  506.3153 20 49
  506.3185 20 49
  506.3217 7 17
  506.3249 20 49
  506.328 24 59
  506.3312 24 59
  506.3344 10 25
  506.3376 7 17
  506.3439 10 25
  550.272 7 17
  568.2835 7 17
  568.2869 7 17
  568.3004 7 17
  568.3071 17 42
  568.3104 10 25
  568.3138 20 49
  568.3171 7 17
  568.3205 7 17
  568.3273 10 25
  641.3956 7 17
  761.4401 7 17
  761.444 14 35
  761.4479 7 17
  761.4518 7 17
  761.4557 10 25
  761.4673 10 25
  761.4713 14 35
  761.4752 27 67
  761.4791 14 35
  761.4868 17 42
  761.4907 7 17
  761.4946 7 17
  761.4985 10 25
  761.5024 17 42
  761.5063 10 25
  761.5102 10 25
  761.5297 7 17
  787.4844 10 25
  788.4825 7 17
  832.4671 14 35
  832.4712 10 25
  832.4753 14 35
  832.4794 14 35
  832.4834 14 35
  832.4875 14 35
  832.4916 24 59
  832.4956 37 91
  832.4997 44 109
  832.5038 27 67
  832.5078 52 128
  832.5119 90 222
  832.516 168 414
  832.5201 187 461
  832.5241 181 446
  832.5282 217 535
  832.5323 235 580
  832.5363 289 713
  832.5404 283 698
  832.5445 308 760
  832.5485 405 999
  832.5526 384 947
  832.5567 375 925
  832.5608 340 839
  832.5648 404 997
  832.5689 390 962
  832.573 354 873
  832.577 311 767
  832.5811 258 636
  832.5852 229 565
  832.5893 175 432
  832.5933 180 444
  832.5974 132 326
  832.6015 83 205
  832.6055 69 170
  832.6096 43 106
  832.6137 47 116
  832.6178 41 101
  832.6218 36 89
  832.6259 32 79
  832.63 19 47
  832.634 7 17
  832.6381 7 17
  832.6422 10 25
  832.6503 8 20
  832.7358 7 17
  833.5137 14 35
  833.53 14 35
  833.5341 7 17
  833.5381 10 25
  833.5544 7 17
  833.5626 14 35
  833.5667 7 17
  833.5748 10 25
  833.5829 7 17
  833.6074 7 17
  846.5426 7 17
  846.5754 7 17
  847.4911 7 17
  847.5076 7 17
  847.5117 10 25
  847.5158 7 17
  847.5281 7 17
  847.5487 7 17
  847.561 7 17
  906.4866 7 17
  906.5164 7 17
  906.5291 10 25
  906.5419 20 49
  906.5461 10 25
  906.5504 20 49
  906.5546 7 17
  906.5588 27 67
  906.5631 44 109
  906.5673 41 101
  906.5716 34 84
  906.5759 41 101
  906.5801 20 49
  906.5844 34 84
  906.5886 24 59
  906.5928 61 150
  906.5971 61 150
  906.6013 27 67
  906.6056 34 84
  906.6098 20 49
  906.6141 58 143
  906.6183 20 49
  906.6226 27 67
  906.6268 20 49
  906.6353 10 25
  906.6438 20 49
  906.6481 7 17
  906.6523 7 17
  906.6778 7 17
//