ACCESSION: MSBNK-RIKEN_IMS-LQA00295
RECORD_TITLE: PG(16:0/5-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$NAME: PG(16:0/5-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₂H₇₃O₁₁P
CH$EXACT_MASS: 784.489052
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C42H73O11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-38(44)31-29-33-42(47)53-40(37-52-54(48,49)51-35-39(45)34-43)36-50-41(46)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,27,30,38-40,43-45H,3-4,6,8-10,12,14-16,18,20-22,24,26,28-29,31-37H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,25-23-,30-27+
CH$LINK: INCHIKEY RWHURFWWGOPNBC-XAZUFWHMSA-N
CH$LINK: PUBCHEM CID:134765397

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$FOCUSED_ION: PRECURSOR_M/Z 783.4817737
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0030000900-374c00d2839f439a8ef3
PK$NUM_PEAK: 191
PK$PEAK: m/z int. rel.int.
  115.035 12 69
  115.038 12 69
  115.041 4 23
  152.9851 4 23
  152.9868 4 23
  152.9885 8 46
  152.9903 12 69
  152.9937 16 92
  152.9972 4 23
  153.0007 12 69
  153.0024 12 69
  153.0042 8 46
  163.1476 8 46
  170.9949 4 23
  170.9967 4 23
  171.0004 8 46
  171.0022 4 23
  171.0096 4 23
  201.1624 4 23
  201.1643 4 23
  201.1743 4 23
  227.0286 8 46
  227.0307 4 23
  227.0328 4 23
  227.0349 8 46
  227.0371 8 46
  227.0392 4 23
  227.0413 4 23
  227.1998 4 23
  227.2019 4 23
  255.1999 4 23
  255.2022 4 23
  255.2044 4 23
  255.2066 12 69
  255.2089 8 46
  255.2134 12 69
  255.2156 4 23
  255.2178 24 139
  255.2201 28 162
  255.2223 45 260
  255.2246 54 312
  255.2268 46 266
  255.229 54 312
  255.2313 98 566
  255.2335 122 704
  255.2358 81 468
  255.238 63 364
  255.2403 36 208
  255.2425 40 231
  255.2447 16 92
  255.247 12 69
  255.2492 8 46
  255.2515 8 46
  255.2537 4 23
  281.2354 4 23
  281.2613 4 23
  291.1577 4 23
  291.2008 4 23
  291.2032 4 23
  291.2056 4 23
  299.1913 12 69
  299.1937 4 23
  299.1961 8 46
  299.1985 22 127
  299.201 4 23
  299.2083 4 23
  299.2131 8 46
  317.1905 4 23
  317.193 4 23
  317.198 8 46
  317.2005 4 23
  317.203 12 69
  317.2055 8 46
  317.208 22 127
  317.2105 20 115
  317.213 16 92
  317.2155 12 69
  317.218 4 23
  317.2205 4 23
  317.223 4 23
  317.2255 20 115
  317.228 8 46
  337.2977 4 23
  337.3029 4 23
  337.308 4 23
  434.2449 4 23
  434.2975 4 23
  435.4587 4 23
  453.1783 4 23
  453.1843 4 23
  453.1873 4 23
  453.1933 8 46
  453.1992 12 69
  453.2022 16 92
  453.2052 8 46
  453.2082 4 23
  453.2112 8 46
  453.2142 4 23
  453.2172 4 23
  453.2202 8 46
  453.2291 4 23
  465.2362 4 23
  465.2543 8 46
  465.2604 8 46
  465.2664 4 23
  465.2876 4 23
  471.2118 4 23
  471.2484 4 23
  471.2757 4 23
  483.259 4 23
  483.2651 4 23
  483.2682 4 23
  483.2744 4 23
  483.2836 4 23
  483.2898 4 23
  483.2929 4 23
  483.3052 4 23
  498.8825 4 23
  498.9295 4 23
  502.5168 4 23
  502.523 8 46
  527.2042 4 23
  527.2235 4 23
  527.2267 4 23
  527.2332 8 46
  527.2365 4 23
  527.2396 12 69
  527.2429 4 23
  527.2461 8 46
  527.2493 4 23
  527.2525 4 23
  527.2557 4 23
  527.2622 4 23
  545.2385 4 23
  545.2417 8 46
  545.2483 8 46
  545.2515 4 23
  545.2548 4 23
  545.2581 4 23
  545.2614 4 23
  545.2712 4 23
  636.4158 4 23
  636.4299 8 46
  636.4476 4 23
  659.1213 4 23
  659.1861 4 23
  659.2294 4 23
  659.2473 4 23
  709.487 4 23
  709.502 4 23
  780.9763 4 23
  780.9959 4 23
  781.0077 4 23
  781.0586 4 23
  781.1331 4 23
  783.4279 4 23
  783.4318 4 23
  783.4358 12 69
  783.4397 12 69
  783.4436 22 127
  783.4476 37 214
  783.4515 31 179
  783.4554 31 179
  783.4594 73 422
  783.4633 95 549
  783.4672 84 485
  783.4711 173 999
  783.475 153 884
  783.4789 135 780
  783.4829 169 976
  783.4868 134 774
  783.4907 145 837
  783.4947 153 884
  783.4986 137 791
  783.5025 68 393
  783.5065 92 531
  783.5104 66 381
  783.5143 47 271
  783.5182 34 196
  783.5222 43 248
  783.5261 28 162
  783.53 30 173
  783.5339 27 156
  783.5378 4 23
  783.5417 12 69
  783.5457 8 46
  783.5496 4 23
  784.4961 4 23
  784.5 4 23
  787.2877 4 23
  787.3388 4 23
//