ACCESSION: MSBNK-RIKEN_IMS-LQA00262
RECORD_TITLE: PE(18:1/5-HEPE); LC-ESI-QTOF; MS2
DATE: 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$NAME: PE(18:1/5-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₄NO₉P
CH$EXACT_MASS: 780.039
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H74NO9P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44)53-43(47)35-31-33-40(45)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21,25,27,29,32,40-41,45H,3-5,7,9-11,13,15-16,20,22-24,26,28,30-31,33-39,44H2,1-2H3,(H,48,49)/b8-6-,14-12-,18-17-,21-19-,27-25-,32-29+
CH$LINK: INCHIKEY PQXDHEJADJRXRI-VXRXEZPMSA-N
CH$LINK: PUBCHEM CID:134759029

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$FOCUSED_ION: PRECURSOR_M/Z 778.5028435
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0090000700-982b6803a6ee0a6d1975
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
  115.0399 51 73
  115.0414 31 44
  140.008 20 29
  140.0114 20 29
  196.0343 31 44
  201.1663 20 29
  255.2014 20 29
  255.2037 41 59
  255.2082 31 44
  255.2105 61 87
  255.2127 20 29
  255.215 31 44
  255.2195 41 59
  255.2285 20 29
  255.233 31 44
  256.4404 21 30
  275.0547 21 30
  279.2241 21 30
  279.2311 21 30
  280.3805 21 30
  280.4349 21 30
  281.227 53 76
  281.2293 64 91
  281.2317 106 151
  281.2341 258 369
  281.2365 199 284
  281.2388 299 427
  281.2412 385 550
  281.2435 418 597
  281.2459 655 936
  281.2483 699 999
  281.2506 674 963
  281.253 621 888
  281.2554 332 474
  281.2578 365 522
  281.2601 323 462
  281.2625 172 246
  281.2648 205 293
  281.2672 75 107
  281.2696 42 60
  281.2719 32 46
  281.2743 21 30
  281.2767 22 31
  281.279 11 16
  281.2838 11 16
  281.3974 11 16
  282.2335 11 16
  282.243 31 44
  282.2596 11 16
  299.1897 20 29
  299.1946 20 29
  299.1971 20 29
  299.1995 61 87
  299.2019 41 59
  299.2044 20 29
  299.2068 41 59
  316.1913 20 29
  317.1982 61 87
  317.2007 31 44
  317.2032 41 59
  317.2108 61 87
  317.2133 41 59
  317.2158 20 29
  317.2183 61 87
  317.2208 31 44
  436.2943 20 29
  478.2957 20 29
  478.3019 20 29
  478.305 20 29
  478.3081 20 29
  514.2325 20 29
  514.2452 20 29
  514.2516 51 73
  514.2549 41 59
  627.5313 20 29
  628.5284 20 29
  718.5783 21 30
  760.5211 21 30
  760.5638 21 30
  778.4467 41 59
  778.4506 31 44
  778.4545 41 59
  778.4585 103 147
  778.4624 82 117
  778.4664 62 89
  778.4703 168 240
  778.4742 126 180
  778.4781 253 362
  778.4821 200 286
  778.486 285 407
  778.49 284 406
  778.4939 244 349
  778.4979 433 619
  778.5018 286 409
  778.5057 275 393
  778.5096 499 713
  778.5136 222 317
  778.5175 310 443
  778.5215 287 410
  778.5254 202 289
  778.5294 255 364
  778.5333 212 303
  778.5372 202 289
  778.5411 212 303
  778.5451 64 91
  778.549 158 226
  778.553 127 182
  778.5569 74 106
  778.5609 31 44
  778.5648 42 60
  778.5687 42 60
  778.5726 31 44
  778.5766 31 44
  779.0806 11 16
  779.5139 20 29
//