ACCESSION: MSBNK-RIKEN_IMS-LQA00241
RECORD_TITLE: PE(18:0/8,9-EpETE); 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$NAME: PE(18:0/8,9-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₆NO₉P
CH$EXACT_MASS: 781.525767
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H76NO9P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-29-33-42(45)49-37-39(38-51-54(47,48)50-36-35-44)52-43(46)34-30-26-25-28-32-41-40(53-41)31-27-23-21-19-12-10-8-6-4-2/h6,8,12,19,23,25,27-28,39-41H,3-5,7,9-11,13-18,20-22,24,26,29-38,44H2,1-2H3,(H,47,48)/b8-6-,19-12-,27-23-,28-25-
CH$LINK: INCHIKEY SBHNFCJEVFFXLE-CEXVDVJOSA-N
CH$LINK: PUBCHEM CID:134765943

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$FOCUSED_ION: PRECURSOR_M/Z 780.5184935
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0052100900-ecd932844a3524512494
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
  127.0736 20 54
  140.0112 31 83
  149.1271 20 54
  149.1288 20 54
  149.1323 20 54
  155.0641 20 54
  155.0711 20 54
  155.0728 20 54
  155.0764 20 54
  161.1276 31 83
  167.0703 31 83
  167.0722 20 54
  167.0758 20 54
  189.1381 20 54
  196.0302 20 54
  196.0361 20 54
  196.0401 20 54
  196.0559 20 54
  255.2036 20 54
  255.2081 61 164
  255.2103 51 137
  255.2126 31 83
  255.2148 61 164
  255.2171 20 54
  255.2193 20 54
  255.2216 20 54
  255.2283 31 83
  255.2351 20 54
  273.2137 21 56
  273.2161 21 56
  273.2277 20 54
  283.2393 20 54
  283.244 20 54
  283.2488 82 220
  283.2512 93 250
  283.2535 165 443
  283.2559 309 830
  283.2583 248 666
  283.2607 278 747
  283.263 207 556
  283.2654 238 639
  283.2678 267 717
  283.2701 247 663
  283.2725 215 577
  283.2749 92 247
  283.2773 93 250
  283.2796 83 223
  283.2868 21 56
  299.1871 20 54
  299.192 31 83
  299.1969 31 83
  299.1993 20 54
  299.2018 20 54
  299.2042 20 54
  299.2066 20 54
  299.2115 31 83
  317.1905 20 54
  317.1955 41 110
  317.198 51 137
  317.2005 82 220
  317.203 163 438
  317.2055 143 384
  317.2081 184 494
  317.2106 184 494
  317.2131 143 384
  317.2156 173 465
  317.2181 184 494
  317.2206 92 247
  317.2231 61 164
  317.2256 51 137
  317.2282 51 137
  317.2307 31 83
  317.2332 20 54
  462.29 20 54
  462.3143 20 54
  480.291 41 110
  480.2941 41 110
  480.2972 20 54
  480.3003 51 137
  480.3034 51 137
  480.3065 82 220
  480.3096 82 220
  480.3127 61 164
  480.3158 92 247
  480.322 82 220
  480.3282 31 83
  480.3312 41 110
  480.3374 20 54
  514.2451 20 54
  514.2579 20 54
  706.5483 20 54
  706.582 20 54
  706.6308 21 56
  778.0568 21 56
  778.0883 21 56
  778.1158 21 56
  780.4554 31 83
  780.4594 51 137
  780.4633 51 137
  780.4673 42 113
  780.4712 113 303
  780.4752 62 166
  780.4791 105 282
  780.483 126 338
  780.487 239 642
  780.4909 188 505
  780.4949 126 338
  780.4988 157 422
  780.5027 276 741
  780.5067 243 653
  780.5106 244 655
  780.5146 295 792
  780.5185 254 682
  780.5225 372 999
  780.5264 306 822
  780.5303 286 768
  780.5343 233 626
  780.5382 317 851
  780.5422 233 626
  780.5461 169 454
  780.55 106 285
  780.554 105 282
  780.5579 126 338
  780.5619 105 282
  780.5698 82 220
  780.5737 94 252
  780.5776 31 83
  780.5816 75 201
  780.5855 31 83
//