MassBank Record: MSBNK-RIKEN_IMS-LQA00111
ACCESSION: MSBNK-RIKEN_IMS-LQA00111
RECORD_TITLE: PC(17:1/18-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$NAME: PC(17:1/18-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C45H80NO9P
CH$EXACT_MASS: 809.557067
CH$SMILES: CCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC
CH$IUPAC: InChI=1S/C45H80NO9P/c1-6-8-9-10-11-12-13-14-18-21-24-27-30-33-36-44(48)52-40-43(41-54-56(50,51)53-39-38-46(3,4)5)55-45(49)37-34-31-28-25-22-19-16-15-17-20-23-26-29-32-35-42(47)7-2/h13-14,16-17,19-20,25-26,28-29,42-43,47H,6-12,15,18,21-24,27,30-41H2,1-5H3/b14-13-,19-16-,20-17-,28-25-,29-26-
CH$LINK: INCHIKEY
ZHDKYJFFCKIYGN-ICXKTEMNSA-N
CH$LINK: PUBCHEM
CID:134784088
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 868.5709227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-0006-0013000900-c3702973b04a7418fad9
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
217.2007 20 87
261.1772 20 87
261.1817 41 179
261.1863 31 135
267.2179 20 87
267.2225 31 135
267.2248 31 135
267.2271 41 179
267.2294 61 266
267.2318 41 179
267.234 61 266
267.2364 61 266
267.2386 41 179
267.241 20 87
267.2433 20 87
267.2456 31 135
267.2479 31 135
267.2548 20 87
301.2086 31 135
301.2159 20 87
301.2282 20 87
301.2355 20 87
319.2037 31 135
319.2088 31 135
319.2113 61 266
319.2138 51 222
319.2163 82 358
319.2189 71 310
319.2214 82 358
319.2239 112 489
319.2264 61 266
319.2289 122 532
319.2315 112 489
319.234 61 266
319.2365 71 310
319.239 51 222
319.2415 41 179
319.2441 20 87
319.2466 20 87
492.2918 20 87
492.3075 20 87
492.3106 31 135
492.3387 20 87
792.0562 21 92
794.4724 41 179
794.4843 52 227
794.4922 41 179
794.4962 41 179
794.5002 31 135
794.5042 82 358
794.5082 174 759
794.5121 124 541
794.5161 103 449
794.5201 103 449
794.524 103 449
794.5281 198 864
794.532 229 999
794.536 135 589
794.54 208 907
794.5439 156 681
794.5479 178 777
794.5519 186 811
794.5559 177 772
794.5599 186 811
794.5638 114 497
794.5678 103 449
794.5718 123 537
794.5758 62 270
794.5798 71 310
794.5837 20 87
794.5877 41 179
794.5917 51 222
794.5956 20 87
794.6116 20 87
794.6155 20 87
795.5187 20 87
795.5346 31 135
795.5465 20 87
868.4943 20 87
868.5483 41 179
868.5525 31 135
868.5609 31 135
868.5733 20 87
868.5858 31 135
868.6232 20 87
//