ACCESSION: MSBNK-RIKEN_IMS-LQA00245
RECORD_TITLE: PE(18:0e/10-HDoHE); 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$NAME: PE(18:0e/10-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₅H₈₀NO₈P
CH$EXACT_MASS: 793.562152
CH$SMILES: CCCCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-26-30-34-39-51-41-44(42-53-55(49,50)52-40-38-46)54-45(48)37-33-29-25-24-28-32-36-43(47)35-31-27-23-21-14-12-10-8-6-4-2/h6,8,12,14,23,25,27-29,31-32,35,43-44,47H,3-5,7,9-11,13,15-22,24,26,30,33-34,36-42,46H2,1-2H3,(H,49,50)/b8-6-,14-12-,27-23-,29-25-,32-28-,35-31+
CH$LINK: INCHIKEY GECMQOBZJPXKEX-NYPOJFQASA-N
CH$LINK: PUBCHEM CID:134732042

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$FOCUSED_ION: PRECURSOR_M/Z 792.554879
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-0102100900-17bea8cd83278443f85b
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
  153.0851 12 67
  153.0868 36 201
  153.0885 24 134
  153.0903 12 67
  153.092 12 67
  153.0938 12 67
  153.1024 12 67
  161.1253 12 67
  161.1289 24 134
  181.079 12 67
  181.0809 24 134
  181.0847 48 268
  181.0884 12 67
  181.0979 12 67
  212.7417 12 67
  212.7437 24 134
  255.2234 12 67
  255.2301 12 67
  281.2059 12 67
  281.2153 12 67
  281.2223 12 67
  281.227 12 67
  281.2294 12 67
  281.2317 12 67
  281.2341 12 67
  281.2364 24 134
  281.2388 12 67
  281.2435 12 67
  281.2458 12 67
  281.2505 24 134
  281.2529 12 67
  322.9248 12 67
  322.945 12 67
  325.2047 24 134
  325.2072 12 67
  325.2174 24 134
  325.2224 12 67
  343.1738 12 67
  343.205 12 67
  343.2153 12 67
  343.2206 24 134
  343.2231 75 419
  343.2257 36 201
  343.2283 12 67
  343.2309 12 67
  343.2335 12 67
  343.2361 24 134
  343.2387 12 67
  343.2439 12 67
  375.2203 12 67
  375.2231 24 134
  375.2312 12 67
  375.2366 24 134
  375.2529 12 67
  377.2362 24 134
  377.2416 12 67
  377.2444 12 67
  377.2471 12 67
  377.2498 12 67
  377.258 12 67
  401.2516 24 134
  405.2481 12 67
  405.2764 12 67
  405.2961 12 67
  448.2928 12 67
  448.3106 24 134
  448.3135 24 134
  448.3165 12 67
  448.3343 24 134
  466.3114 12 67
  466.3175 36 201
  466.3205 12 67
  466.3235 12 67
  466.3265 12 67
  466.3296 48 268
  466.3356 12 67
  466.3387 12 67
  466.3477 12 67
  629.4542 24 134
  657.4374 12 67
  657.4518 12 67
  705.4767 12 67
  705.4804 12 67
  705.4916 24 134
  705.4953 12 67
  716.5014 12 67
  716.5202 12 67
  716.5389 24 134
  716.5765 12 67
  718.5038 12 67
  718.5076 12 67
  718.5114 36 201
  718.5151 24 134
  718.5226 12 67
  718.5264 12 67
  718.5301 24 134
  718.5339 12 67
  718.5414 36 201
  718.5452 36 201
  718.5527 24 134
  718.5565 24 134
  718.5602 12 67
  718.5715 12 67
  792.4788 12 67
  792.5024 24 134
  792.5063 12 67
  792.5182 66 368
  792.5222 60 335
  792.5261 36 201
  792.5301 71 396
  792.534 84 469
  792.538 105 586
  792.5419 142 793
  792.5458 130 726
  792.5498 112 625
  792.5538 179 999
  792.5577 121 675
  792.5616 154 859
  792.5656 107 597
  792.5695 65 363
  792.5735 68 380
  792.5775 85 474
  792.5814 63 352
  792.5853 60 335
  792.5893 24 134
  792.5933 24 134
  792.5972 12 67
  792.6051 12 67
  792.609 12 67
  792.6327 12 67
  792.6683 12 67
//