MassBank Record: MSBNK-RIKEN_IMS-LQA00135
ACCESSION: MSBNK-RIKEN_IMS-LQA00135
RECORD_TITLE: PC(18:1/14-HDoHE); LC-ESI-QTOF; MS2
DATE: 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: 848.158
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
//