MassBank Record: MSBNK-RIKEN_IMS-LQA00234
ACCESSION: MSBNK-RIKEN_IMS-LQA00234
RECORD_TITLE: PE(18:0/18-HEPE); 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$NAME: PE(18:0/18-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C43H76NO9P
CH$EXACT_MASS: 781.525767
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CC
CH$IUPAC: InChI=1S/C43H76NO9P/c1-3-5-6-7-8-9-10-11-12-16-19-22-25-28-31-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44)53-43(47)35-32-29-26-23-20-17-14-13-15-18-21-24-27-30-33-40(45)4-2/h14-15,17-18,23-24,26-27,30,33,40-41,45H,3-13,16,19-22,25,28-29,31-32,34-39,44H2,1-2H3,(H,48,49)/b17-14-,18-15-,26-23-,27-24-,33-30+
CH$LINK: INCHIKEY
CKUBTCOLMGGEKZ-KFNQGDNQSA-N
CH$LINK: PUBCHEM
CID:134724240
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-0031000900-e1d552349edcf4fcbb3e
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
215.187 20 109
243.1971 20 109
255.213 31 168
255.231 20 109
259.1683 20 109
259.1797 20 109
281.2534 20 109
283.2493 20 109
283.2564 31 168
283.2588 51 277
283.2612 71 385
283.2635 41 223
283.2659 71 385
283.2683 41 223
283.2707 51 277
299.1877 20 109
299.1926 20 109
299.1999 20 109
299.2023 20 109
299.2048 20 109
299.2097 20 109
303.2478 20 109
303.2601 20 109
317.1886 20 109
317.1936 20 109
317.2062 41 223
317.2087 61 331
317.2112 20 109
317.2137 41 223
317.2162 41 223
317.2188 51 277
480.3139 20 109
480.3355 20 109
693.4473 20 109
693.4547 20 109
693.4584 31 168
780.4616 31 168
780.4656 20 109
780.4813 41 223
780.4853 61 331
780.4892 51 277
780.4932 61 331
780.4971 41 223
780.501 71 385
780.505 61 331
780.5089 71 385
780.5129 184 999
780.5168 61 331
780.5208 71 385
780.5247 61 331
780.5286 122 662
780.5326 71 385
780.5365 71 385
780.5405 102 554
780.5444 71 385
780.5483 51 277
780.5523 51 277
780.5562 20 109
780.5602 51 277
780.5641 20 109
780.5759 41 223
780.5799 20 109
//