MassBank Record: MSBNK-RIKEN_IMS-LQA00195
ACCESSION: MSBNK-RIKEN_IMS-LQA00195
RECORD_TITLE: PE(16:1/12-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$NAME: PE(16:1/12-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C41H70NO9P
CH$EXACT_MASS: 751.478817
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C41H70NO9P/c1-3-5-7-9-11-12-13-14-15-16-20-24-28-32-40(44)48-36-39(37-50-52(46,47)49-35-34-42)51-41(45)33-29-25-21-18-17-19-23-27-31-38(43)30-26-22-10-8-6-4-2/h6,8,12-13,18-19,21-23,26-27,31,38-39,43H,3-5,7,9-11,14-17,20,24-25,28-30,32-37,42H2,1-2H3,(H,46,47)/b8-6-,13-12-,21-18-,23-19-,26-22-,31-27+
CH$LINK: INCHIKEY
FWCORHHJCNLAJP-ZABUDTNASA-N
CH$LINK: PUBCHEM
CID:134731085
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 750.4715433
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0153000900-822f40501ee43f058e2e
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
78.95907 5 68
135.1162 5 68
135.1178 5 68
140.0128 8 108
140.0145 5 68
140.0162 5 68
179.0992 5 68
179.101 8 108
179.1048 13 176
179.1067 10 135
179.1086 8 108
179.1105 13 176
179.1124 8 108
179.1142 5 68
196.0322 5 68
196.0362 5 68
208.1052 8 108
208.1093 5 68
208.1134 13 176
214.2481 5 68
253.1993 13 176
253.2038 18 243
253.2061 31 418
253.2083 31 418
253.2106 48 648
253.2128 48 648
253.215 51 688
253.2173 43 580
253.2195 51 688
253.2218 43 580
253.224 31 418
253.2263 18 243
253.2285 28 378
253.2308 10 135
253.233 5 68
253.2352 10 135
255.2082 8 108
255.2105 5 68
255.2127 5 68
255.2172 8 108
255.233 5 68
299.1898 5 68
299.1972 8 108
299.1996 8 108
299.202 5 68
299.2045 8 108
299.2142 8 108
317.1933 13 176
317.1958 18 243
317.1983 13 176
317.2008 13 176
317.2034 25 338
317.2059 23 310
317.2084 38 513
317.2109 48 648
317.2134 33 446
317.2159 36 486
317.2184 25 338
317.2209 10 135
317.2234 36 486
317.226 20 270
317.2285 15 202
317.236 8 108
317.2385 5 68
432.243 5 68
450.2385 5 68
450.2445 5 68
450.2475 5 68
450.2535 5 68
450.2565 8 108
450.2595 13 176
450.2654 15 202
450.2714 13 176
450.2744 5 68
450.2804 10 135
600.8671 5 68
748.145 5 68
750.4082 8 108
750.416 10 135
750.4236 8 108
750.4276 5 68
750.4314 8 108
750.4352 8 108
750.4391 20 270
750.443 10 135
750.4468 38 513
750.4507 20 270
750.4546 25 338
750.4584 54 729
750.4623 43 580
750.4662 59 796
750.47 38 513
750.4739 43 580
750.4778 74 999
750.4816 59 796
750.4855 64 864
750.4894 56 756
750.4932 61 824
750.4971 61 824
750.501 48 648
750.5048 31 418
750.5087 31 418
750.5126 25 338
750.5164 10 135
750.5203 15 202
750.528 10 135
750.5358 5 68
750.5396 5 68
750.5435 5 68
751.4599 5 68
//