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
//