MassBank Record: MSBNK-RIKEN_IMS-LQA00173
ACCESSION: MSBNK-RIKEN_IMS-LQA00173
RECORD_TITLE: PE(16:0/12-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$NAME: PE(16:0/12-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C41H72NO9P
CH$EXACT_MASS: 753.494467
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C41H72NO9P/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/h6,8,18-19,21-23,26-27,31,38-39,43H,3-5,7,9-17,20,24-25,28-30,32-37,42H2,1-2H3,(H,46,47)/b8-6-,21-18-,23-19-,26-22-,31-27+
CH$LINK: INCHIKEY
YHNUHPQANVBMEN-STUHMGNBSA-N
CH$LINK: PUBCHEM
CID:134781270
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 752.4871934
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0042000900-c9072a3335d9f90e2817
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
179.095 10 93
179.0988 10 93
179.1082 10 93
179.1101 31 289
196.0437 10 93
208.1129 15 140
208.117 10 93
255.1965 10 93
255.201 10 93
255.2033 10 93
255.2055 10 93
255.2078 15 140
255.2146 10 93
255.2168 10 93
255.2191 20 187
255.2213 15 140
255.2236 10 93
255.2258 25 233
255.2281 61 570
255.2303 41 383
255.2326 82 766
255.2348 56 523
255.2371 46 429
255.2393 41 383
255.2416 46 429
255.2439 20 187
255.2461 25 233
255.2484 10 93
255.2506 10 93
299.1967 10 93
299.1991 15 140
299.204 10 93
299.2211 10 93
317.1978 10 93
317.2003 25 233
317.2029 36 336
317.2054 15 140
317.2079 46 429
317.2104 36 336
317.2129 36 336
317.2155 20 187
317.218 51 476
317.2205 25 233
317.223 25 233
317.2255 20 187
317.228 25 233
452.2581 10 93
452.2731 15 140
452.2761 10 93
452.2821 10 93
452.2851 10 93
496.2727 10 93
670.4548 10 93
752.442 20 187
752.4459 20 187
752.4497 20 187
752.4536 25 233
752.4575 36 336
752.4613 46 429
752.4652 46 429
752.4691 46 429
752.473 25 233
752.4768 61 570
752.4807 61 570
752.4846 92 859
752.4884 15 140
752.4923 97 906
752.4962 41 383
752.5 107 999
752.5039 76 710
752.5078 76 710
752.5117 76 710
752.5155 51 476
752.5194 56 523
752.5233 41 383
752.5271 20 187
752.531 15 140
752.5349 15 140
752.5504 10 93
//