ACCESSION: MSBNK-RIKEN_IMS-LQA00154
RECORD_TITLE: PC(18:1e/5,6-EET); LC-ESI-QTOF; MS2
DATE: 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: 810.153
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
//