MassBank Record: MSBNK-RIKEN_IMS-LQA00154
ACCESSION: MSBNK-RIKEN_IMS-LQA00154
RECORD_TITLE: PC(18:1e/5,6-EET); 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$NAME: PC(18:1e/5,6-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H84NO8P
CH$EXACT_MASS: 809.593452
CH$SMILES: CCCCCCCCCCCCCCCC\C=C/OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC1OC1C\C=C/C\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-39-51-41-43(42-53-56(49,50)52-40-38-47(3,4)5)54-46(48)37-34-36-45-44(55-45)35-32-30-28-26-24-19-17-15-13-11-9-7-2/h15,17,24,26,30,32-33,39,43-45H,6-14,16,18-23,25,27-29,31,34-38,40-42H2,1-5H3/b17-15-,26-24-,32-30-,39-33-
CH$LINK: INCHIKEY
DDTIURVMIQAVHK-RCJUKFBVSA-N
CH$LINK: PUBCHEM
CID:134726315
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: splash10-0006-0001100920-7443c5fef0828c10cbed
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
191.1719 20 109
191.1758 20 109
191.1797 41 223
191.1855 31 168
219.188 20 109
241.0064 20 109
275.2497 20 109
319.2151 20 109
319.2202 20 109
319.2227 31 168
319.2252 41 223
319.2277 31 168
319.2303 31 168
319.2328 61 331
319.2353 20 109
319.2378 31 168
329.2479 20 109
347.2687 20 109
474.3402 20 109
492.3311 51 277
492.3342 41 223
492.3373 31 168
492.3405 20 109
492.3436 51 277
492.3467 51 277
492.3499 20 109
492.3561 20 109
492.3624 31 168
492.3781 31 168
544.2663 20 109
794.4946 20 109
794.5224 20 109
794.5264 41 223
794.5344 31 168
794.5383 41 223
794.5423 61 331
794.5463 71 385
794.5503 61 331
794.5543 112 608
794.5582 143 776
794.5622 92 500
794.5662 102 554
794.5701 92 500
794.5742 112 608
794.5781 153 831
794.5821 102 554
794.5861 153 831
794.59 184 999
794.594 71 385
794.598 51 277
794.602 61 331
794.606 51 277
794.6099 92 500
794.6139 31 168
794.6179 31 168
794.6219 41 223
794.6259 31 168
794.6298 20 109
794.6497 20 109
794.6577 20 109
808.4954 20 109
808.5154 20 109
808.5275 20 109
868.5342 31 168
868.5508 20 109
868.5716 20 109
868.5758 31 168
868.58 20 109
868.5924 20 109
868.5966 20 109
868.6174 31 168
868.634 20 109
868.6465 20 109
869.52 20 109
869.5366 20 109
869.5408 20 109
869.5449 20 109
869.5533 31 168
869.5574 31 168
869.5699 20 109
869.5741 20 109
869.5782 31 168
869.5824 31 168
869.5949 20 109
869.6032 20 109
//