MassBank Record: MSBNK-RIKEN_IMS-LQA00099
ACCESSION: MSBNK-RIKEN_IMS-LQA00099
RECORD_TITLE: PC(16:1/9-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$NAME: PC(16:1/9-HODE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C42H78NO9P
CH$EXACT_MASS: 771.541417
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(O)\C=C\C=C/CCCCC
CH$IUPAC: InChI=1S/C42H78NO9P/c1-6-8-10-12-14-15-16-17-18-19-21-25-29-33-41(45)49-37-40(38-51-53(47,48)50-36-35-43(3,4)5)52-42(46)34-30-26-22-24-28-32-39(44)31-27-23-20-13-11-9-7-2/h15-16,20,23,27,31,39-40,44H,6-14,17-19,21-22,24-26,28-30,32-38H2,1-5H3/b16-15-,23-20-,31-27+
CH$LINK: INCHIKEY
RLINLUILTXGIQS-QEOCPIMTSA-N
CH$LINK: PUBCHEM
CID:134764193
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 830.5552726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-0a4i-0060000900-80a2f2eee3ef8d37b7f7
PK$NUM_PEAK: 252
PK$PEAK: m/z int. rel.int.
168.0361 20 8
168.0379 31 13
168.0415 31 13
168.0452 31 13
168.047 20 8
171.0915 20 8
171.0952 20 8
171.0971 20 8
171.0989 51 21
171.1008 20 8
171.1026 41 17
171.1045 31 13
171.1082 20 8
171.11 31 13
171.1118 31 13
171.1137 20 8
224.061 41 17
224.0652 20 8
246.966 21 9
252.4196 20 8
252.4285 22 9
252.433 44 19
252.4509 22 9
253.1868 12 5
253.1891 11 5
253.1913 56 24
253.1936 44 19
253.1958 134 56
253.198 202 85
253.2003 201 85
253.2025 309 130
253.2048 561 236
253.207 808 340
253.2093 1183 498
253.2115 1571 662
253.2138 1633 688
253.216 1758 741
253.2183 1822 768
253.2205 1611 679
253.2227 1168 492
253.225 961 405
253.2272 641 270
253.2295 348 147
253.2317 290 122
253.234 160 67
253.2362 82 35
253.2385 22 9
253.2407 69 29
253.243 45 19
253.2452 57 24
253.4496 12 5
253.5147 12 5
253.7125 11 5
254.2207 12 5
254.2251 12 5
254.6978 12 5
259.2169 20 8
277.1945 20 8
277.2039 112 47
277.2062 82 35
277.2086 92 39
277.2109 153 64
277.2133 112 47
277.2156 173 73
277.218 112 47
277.2203 92 39
277.2227 102 43
277.225 41 17
277.2274 71 30
277.2297 41 17
277.2344 41 17
277.2368 31 13
278.2197 31 13
281.2427 21 9
282.2398 21 9
283.2766 21 9
294.2989 21 9
295.1782 21 9
295.1976 11 5
295.2 21 9
295.2024 20 8
295.2049 63 27
295.2073 52 22
295.2097 105 44
295.2121 170 72
295.2145 232 98
295.217 481 203
295.2194 547 230
295.2218 503 212
295.2242 665 280
295.2267 458 193
295.2291 586 247
295.2315 589 248
295.2339 427 180
295.2364 310 131
295.2388 182 77
295.2412 95 40
295.2437 75 32
295.2461 32 13
295.2485 64 27
295.2509 43 18
295.2533 22 9
295.2558 21 9
295.2582 11 5
296.2215 11 5
297.7193 11 5
431.192 20 8
431.1949 20 8
431.2037 20 8
431.2301 31 13
431.233 20 8
449.2319 20 8
460.2654 20 8
460.2745 20 8
460.3018 31 13
478.2863 20 8
478.2894 20 8
478.2925 51 21
478.3079 41 17
478.3141 20 8
478.3203 20 8
502.2726 31 13
502.2884 31 13
502.2915 20 8
502.2947 31 13
502.2979 20 8
502.301 41 17
502.3042 20 8
502.3073 71 30
502.3137 31 13
520.2626 31 13
520.2691 20 8
520.2723 20 8
520.2787 20 8
520.2852 102 43
520.2884 112 47
520.2916 82 35
520.2949 51 21
520.298 71 30
520.3013 102 43
520.3045 122 51
520.3077 61 26
520.3109 71 30
520.3141 71 30
520.3174 41 17
520.3206 61 26
520.3238 51 21
520.327 41 17
520.3303 41 17
520.3335 20 8
520.3367 41 17
520.3399 31 13
684.295 20 8
685.4027 20 8
685.4175 20 8
685.4286 20 8
685.4323 31 13
685.436 51 21
685.4434 31 13
685.447 51 21
685.4507 31 13
685.4544 20 8
685.4655 41 17
685.4692 20 8
754.1118 20 8
754.1466 20 8
754.166 31 13
754.1699 20 8
755.6431 22 9
756.4306 20 8
756.4345 20 8
756.4656 27 11
756.4694 120 51
756.4733 132 56
756.4772 266 112
756.4811 362 153
756.485 572 241
756.4888 587 247
756.4927 1026 432
756.4966 1174 495
756.5005 1106 466
756.5043 1768 745
756.5082 1837 774
756.5121 2020 851
756.516 2085 878
756.5199 2371 999
756.5237 2112 890
756.5276 2042 860
756.5316 1844 777
756.5354 1827 770
756.5393 1537 648
756.5432 1221 514
756.5471 1089 459
756.5509 675 284
756.5548 557 235
756.5587 383 161
756.5626 278 117
756.5665 202 85
756.5703 229 96
756.5742 113 48
756.5781 51 21
756.582 77 32
756.5859 38 16
756.5897 12 5
756.5936 25 11
756.5975 12 5
756.6014 46 19
756.613 13 5
756.7178 13 5
757.5021 31 13
757.506 20 8
757.5137 23 10
757.5176 41 17
757.5215 51 21
757.5409 41 17
771.4608 31 13
771.4647 41 17
771.4803 31 13
771.4882 31 13
771.4921 41 17
771.4999 20 8
771.5038 31 13
771.5078 20 8
830.492 20 8
830.5082 20 8
830.5123 41 17
830.5164 20 8
830.5204 41 17
830.5245 41 17
830.5286 92 39
830.5327 51 21
830.5367 61 26
830.5408 122 51
830.5449 92 39
830.5489 82 35
830.553 153 64
830.5571 235 99
830.5611 153 64
830.5652 143 60
830.5692 163 69
830.5733 133 56
830.5774 112 47
830.5814 92 39
830.5855 102 43
830.5896 71 30
830.5936 71 30
830.5977 41 17
830.6017 31 13
830.6058 61 26
830.6099 20 8
830.614 41 17
830.6221 20 8
//