MassBank Record: MSBNK-RIKEN_IMS-LQA00180
ACCESSION: MSBNK-RIKEN_IMS-LQA00180
RECORD_TITLE: PE(16:0/18-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$NAME: PE(16:0/18-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C41H72NO9P
CH$EXACT_MASS: 753.494467
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CC
CH$IUPAC: InChI=1S/C41H72NO9P/c1-3-5-6-7-8-9-10-13-17-20-23-26-29-32-40(44)48-36-39(37-50-52(46,47)49-35-34-42)51-41(45)33-30-27-24-21-18-15-12-11-14-16-19-22-25-28-31-38(43)4-2/h12,14-16,21-22,24-25,28,31,38-39,43H,3-11,13,17-20,23,26-27,29-30,32-37,42H2,1-2H3,(H,46,47)/b15-12-,16-14-,24-21-,25-22-,31-28+
CH$LINK: INCHIKEY
OMEUTTDWWNWQJY-QFOLXDNCSA-N
CH$LINK: PUBCHEM
CID:134755640
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-0063000900-cb52cf88ba5277c5c0ff
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
140.0019 6 64
140.0069 6 64
140.0086 6 64
196.0333 6 64
196.0372 6 64
196.0392 6 64
196.0412 6 64
196.0451 6 64
215.1715 6 64
215.1736 6 64
215.1797 6 64
215.1818 12 128
215.1859 6 64
255.1998 6 64
255.2021 6 64
255.2043 6 64
255.2066 6 64
255.2088 30 319
255.211 30 319
255.2133 18 191
255.2155 12 128
255.2178 12 128
255.22 12 128
255.2222 6 64
255.2245 30 319
255.2267 42 446
255.229 45 478
255.2312 43 457
255.2334 37 393
255.2357 33 351
255.2379 33 351
255.2402 18 191
255.2424 12 128
255.2469 12 128
255.2491 18 191
259.1629 6 64
259.1652 6 64
259.1697 6 64
259.172 30 319
259.1742 6 64
273.1676 6 64
273.214 6 64
273.2209 6 64
273.2233 6 64
273.2256 6 64
273.2302 6 64
273.2349 6 64
299.179 6 64
299.1863 12 128
299.1912 12 128
299.1936 12 128
299.196 18 191
299.1985 24 255
299.2009 24 255
299.2033 12 128
299.2057 18 191
299.2082 6 64
299.2106 12 128
299.213 18 191
299.23 6 64
316.197 6 64
316.202 6 64
317.1929 6 64
317.1954 12 128
317.1979 30 319
317.2004 24 255
317.2029 18 191
317.2054 12 128
317.2079 24 255
317.2104 50 531
317.2129 53 563
317.2154 36 383
317.2179 30 319
317.2204 30 319
317.2229 24 255
317.2254 6 64
317.2279 12 128
317.2304 12 128
317.2328 6 64
317.2354 6 64
317.2404 6 64
317.2429 6 64
434.2594 6 64
434.2711 6 64
452.2621 6 64
452.265 6 64
452.271 12 128
452.274 12 128
452.283 12 128
452.2889 6 64
452.2979 6 64
452.3008 6 64
452.3038 6 64
472.2748 6 64
472.2779 6 64
472.284 6 64
678.4786 6 64
678.4822 6 64
708.3777 6 64
708.4375 6 64
752.4411 6 64
752.4449 6 64
752.4488 12 128
752.4526 12 128
752.4603 12 128
752.4642 45 478
752.468 52 553
752.4719 59 627
752.4757 80 850
752.4796 69 733
752.4834 67 712
752.4872 85 903
752.4911 49 521
752.4949 94 999
752.4988 81 861
752.5027 71 755
752.5065 62 659
752.5104 39 414
752.5142 40 425
752.5181 53 563
752.5219 18 191
752.5258 6 64
752.5296 6 64
752.5334 18 191
752.5373 12 128
752.5411 12 128
752.545 6 64
752.5604 6 64
752.645 6 64
752.6796 6 64
//