MassBank Record: MSBNK-RIKEN_IMS-LQA00109
ACCESSION: MSBNK-RIKEN_IMS-LQA00109
RECORD_TITLE: PC(17:1/12-HEPE); 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$NAME: PC(17:1/12-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C45H78NO9P
CH$EXACT_MASS: 807.541417
CH$SMILES: CCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C45H78NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-24-28-32-36-44(48)52-40-43(41-54-56(50,51)53-39-38-46(3,4)5)55-45(49)37-33-29-25-22-21-23-27-31-35-42(47)34-30-26-13-11-9-7-2/h9,11,16-17,22-23,25-27,30-31,35,42-43,47H,6-8,10,12-15,18-21,24,28-29,32-34,36-41H2,1-5H3/b11-9-,17-16-,25-22-,27-23-,30-26-,35-31+
CH$LINK: INCHIKEY
DFDNEKBVWYNWBE-RRSARTOASA-N
CH$LINK: PUBCHEM
CID:134726455
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 866.5552726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-0006-0021000900-6d32d5a2db1d2d036144
PK$NUM_PEAK: 251
PK$PEAK: m/z int. rel.int.
109.1045 7 13
135.1149 7 13
152.9962 10 19
163.1167 7 13
168.0404 7 13
168.0441 10 19
168.0459 7 13
179.0956 10 19
179.0975 7 13
179.0994 14 26
179.1013 17 32
179.1032 20 37
179.1051 27 50
179.107 24 45
179.1089 27 50
179.1107 31 58
179.1126 20 37
179.1164 20 37
179.1183 17 32
207.091 10 19
208.1014 10 19
208.1055 10 19
208.1075 10 19
208.1095 24 45
208.1116 20 37
208.1136 10 19
208.1197 10 19
224.0587 7 13
224.0629 7 13
224.065 14 26
224.0692 7 13
224.0713 20 37
224.0734 7 13
224.0755 7 13
255.1994 14 26
255.2016 14 26
255.2039 14 26
255.2061 7 13
255.2084 17 32
255.2106 14 26
255.2129 17 32
255.2152 17 32
255.2197 17 32
255.2219 24 45
255.2242 7 13
255.2332 7 13
267.2094 10 19
267.2116 10 19
267.214 7 13
267.2162 31 58
267.2186 41 76
267.2209 48 89
267.2232 88 164
267.2255 95 177
267.2278 116 216
267.2301 143 266
267.2324 184 342
267.2347 136 253
267.237 119 221
267.2393 109 203
267.2416 95 177
267.2439 41 76
267.2462 37 69
267.2485 24 45
267.2509 20 37
267.2532 14 26
267.2578 7 13
267.2601 7 13
273.2234 7 13
299.1826 7 13
299.1875 24 45
299.1899 24 45
299.1924 7 13
299.1948 7 13
299.1972 14 26
299.1997 17 32
299.2021 10 19
299.2046 17 32
299.207 14 26
299.2095 24 45
299.2119 17 32
317.1833 7 13
317.1859 7 13
317.1884 17 32
317.1909 20 37
317.1934 24 45
317.1959 48 89
317.1984 51 95
317.2009 65 121
317.2034 112 208
317.2059 119 221
317.2085 139 259
317.211 160 298
317.2135 129 240
317.216 85 158
317.2185 139 259
317.221 122 227
317.2235 65 121
317.226 34 63
317.2285 34 63
317.2311 27 50
317.2336 14 26
317.2361 7 13
403.2245 10 19
403.233 7 13
459.3253 7 13
474.2838 7 13
474.296 7 13
474.2991 7 13
474.3022 17 32
474.3114 10 19
474.3145 7 13
474.3206 7 13
492.2798 7 13
492.2829 14 26
492.2891 10 19
492.2923 7 13
492.2954 17 32
492.2985 14 26
492.3016 31 58
492.3048 34 63
492.3079 14 26
492.311 31 58
492.3142 37 69
492.3173 34 63
492.3204 34 63
492.3236 10 19
492.3298 17 32
492.3361 7 13
492.3455 7 13
524.2414 7 13
524.2672 10 19
542.2883 7 13
601.3682 7 13
601.4167 7 13
721.4031 10 19
721.4069 7 13
721.4221 7 13
721.4258 14 26
721.4296 7 13
721.4334 7 13
721.4372 14 26
721.441 14 26
721.4486 7 13
721.4524 14 26
721.4562 27 50
721.46 17 32
721.4713 14 26
721.4865 7 13
721.4941 7 13
747.4496 7 13
747.465 7 13
747.5228 7 13
789.9966 10 19
790.0363 7 13
790.0402 7 13
792.4335 10 19
792.4414 10 19
792.4454 7 13
792.4493 10 19
792.4533 17 32
792.4573 27 50
792.4612 38 71
792.4652 68 127
792.4692 62 115
792.4732 112 208
792.4772 91 169
792.4811 186 346
792.4851 187 348
792.4891 207 385
792.493 272 506
792.497 233 433
792.501 253 471
792.5049 353 657
792.5089 349 649
792.5129 362 673
792.5169 445 828
792.5209 506 941
792.5248 458 852
792.5288 537 999
792.5328 491 913
792.5367 453 843
792.5407 339 631
792.5447 285 530
792.5486 313 582
792.5526 205 381
792.5566 213 396
792.5605 137 255
792.5645 123 229
792.5685 121 225
792.5725 83 154
792.5765 65 121
792.5804 33 61
792.5844 28 52
792.5884 21 39
792.5923 25 47
792.5963 15 28
792.6003 7 13
792.6082 7 13
792.6281 7 13
793.5023 7 13
793.5102 14 26
793.5182 7 13
793.5261 10 19
793.538 10 19
793.542 10 19
793.546 7 13
793.55 7 13
793.554 14 26
806.5083 7 13
806.5123 10 19
806.5283 7 13
806.5403 7 13
806.5563 7 13
806.5604 7 13
806.5644 7 13
806.5724 7 13
807.4783 17 32
807.4823 7 13
807.4943 10 19
807.4983 7 13
807.5023 7 13
807.5143 7 13
807.5304 7 13
866.4911 7 13
866.4952 7 13
866.4994 7 13
866.5077 14 26
866.5201 20 37
866.5243 10 19
866.5284 31 58
866.5326 20 37
866.5367 17 32
866.5409 24 45
866.5451 20 37
866.5534 41 76
866.5576 54 100
866.5617 54 100
866.5659 27 50
866.57 37 69
866.5742 37 69
866.5783 24 45
866.5825 34 63
866.5866 20 37
866.5908 27 50
866.5949 14 26
866.5991 17 32
866.6032 10 19
866.6074 14 26
866.6115 7 13
866.6157 10 19
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