MassBank Record: MSBNK-RIKEN_IMS-LQA00148
ACCESSION: MSBNK-RIKEN_IMS-LQA00148
RECORD_TITLE: PC(18:1e/12-HETE); 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$NAME: PC(18:1e/12-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H84NO8P
CH$EXACT_MASS: 809.593452
CH$SMILES: CCCCCCCCCCCCCCCC\C=C/OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCCC
CH$IUPAC: InChI=1S/C46H84NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-24-27-31-35-40-52-42-45(43-54-56(50,51)53-41-39-47(3,4)5)55-46(49)38-34-30-26-23-22-25-29-33-37-44(48)36-32-28-13-11-9-7-2/h23,25-26,28-29,32-33,35,37,40,44-45,48H,6-22,24,27,30-31,34,36,38-39,41-43H2,1-5H3/b26-23-,29-25-,32-28-,37-33+,40-35-
CH$LINK: INCHIKEY
IKXQCVONERORJY-AEOJDKGHSA-N
CH$LINK: PUBCHEM
CID:134738393
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 868.6073082
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-0006-0002000910-78939a874c2abb1b599c
PK$NUM_PEAK: 153
PK$PEAK: m/z int. rel.int.
163.1055 31 61
163.1163 31 61
179.0972 20 39
179.0991 31 61
179.101 20 39
179.1029 51 100
179.1048 20 39
179.1066 31 61
179.1085 31 61
179.1104 41 81
179.1123 31 61
179.1161 20 39
208.1052 20 39
208.1093 20 39
208.1113 31 61
257.2229 20 39
257.2274 20 39
257.2365 20 39
269.259 20 39
277.212 20 39
301.2019 20 39
301.2044 31 61
301.2068 20 39
301.2093 61 120
301.2142 20 39
301.2166 20 39
301.2191 51 100
301.2215 51 100
301.224 20 39
301.2264 31 61
301.2289 20 39
303.2231 20 39
319.207 41 81
319.2095 41 81
319.212 31 61
319.2146 31 61
319.2171 51 100
319.2196 71 140
319.2221 92 181
319.2246 173 340
319.2272 82 161
319.2297 92 181
319.2322 204 401
319.2347 163 321
319.2372 61 120
319.2398 41 81
319.2423 71 140
319.2448 51 100
319.2473 20 39
319.2498 31 61
403.2589 20 39
421.2751 20 39
474.3305 20 39
474.3336 20 39
474.3367 20 39
474.3459 20 39
474.349 20 39
492.3212 20 39
492.3243 20 39
492.3337 31 61
492.3369 51 100
492.34 31 61
492.3431 20 39
492.3463 31 61
492.3525 41 81
492.3557 31 61
492.3588 20 39
492.3619 41 81
492.365 41 81
492.3682 20 39
492.3713 31 61
492.3744 20 39
723.4794 20 39
746.8922 21 41
749.5283 20 39
793.5441 21 41
794.5023 20 39
794.5103 31 61
794.5142 51 100
794.5182 20 39
794.5222 21 41
794.5262 114 224
794.5302 73 144
794.5341 106 208
794.5381 148 291
794.5421 179 352
794.546 212 417
794.55 299 588
794.554 313 616
794.558 205 403
794.562 292 574
794.5659 442 869
794.5699 422 830
794.5739 463 911
794.5779 410 806
794.5818 433 852
794.5858 411 808
794.5898 377 741
794.5938 508 999
794.5978 281 553
794.6017 269 529
794.6057 109 214
794.6097 258 507
794.6136 118 232
794.6176 86 169
794.6216 86 169
794.6256 139 273
794.6296 75 147
794.6335 65 128
794.6375 21 41
794.6415 20 39
794.6495 11 22
795.5486 20 39
795.5566 31 61
795.5605 20 39
795.5645 11 22
795.5725 31 61
795.5804 31 61
795.5884 20 39
808.5874 31 61
808.5914 20 39
868.5049 31 61
868.5257 41 81
868.5298 20 39
868.5341 20 39
868.5382 41 81
868.5424 41 81
868.5465 61 120
868.5507 41 81
868.5548 61 120
868.559 20 39
868.5673 41 81
868.5715 20 39
868.5839 20 39
868.5881 41 81
868.5922 41 81
868.5964 51 100
868.6006 20 39
868.6047 31 61
868.6089 51 100
868.613 31 61
868.6172 41 81
868.6213 41 81
868.6255 20 39
868.6297 41 81
868.6339 41 81
868.638 31 61
868.6505 20 39
869.5198 20 39
869.524 31 61
869.5323 20 39
869.5406 20 39
869.5573 20 39
//