ACCESSION: MSBNK-RIKEN_IMS-LQA00185
RECORD_TITLE: PE(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$NAME: PE(16:0/5-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₂NO₉P
CH$EXACT_MASS: 753.494467
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C41H72NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-38(43)31-29-33-41(45)51-39(37-50-52(46,47)49-35-34-42)36-48-40(44)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,27,30,38-39,43H,3-4,6,8-10,12,14-16,18,20-22,24,26,28-29,31-37,42H2,1-2H3,(H,46,47)/b7-5-,13-11-,19-17-,25-23-,30-27+
CH$LINK: INCHIKEY RRDDZNXGHYMVSA-XAZUFWHMSA-N
CH$LINK: PUBCHEM CID:134764857

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$SPLASH: splash10-0udi-0171100900-193fa113c254c7968ab6
PK$NUM_PEAK: 238
PK$PEAK: m/z int. rel.int.
  78.95817 10 31
  78.96068 7 22
  78.96319 7 22
  78.96569 10 31
  107.0904 7 22
  109.1016 7 22
  115.034 10 31
  115.0355 31 96
  115.037 75 231
  115.0385 27 83
  115.04 48 148
  115.0415 41 126
  115.043 44 136
  115.0446 31 96
  115.0461 14 43
  115.0476 10 31
  115.0491 7 22
  115.0521 7 22
  115.0552 7 22
  140.0015 7 22
  140.0048 7 22
  140.0081 10 31
  140.0098 7 22
  140.0132 7 22
  140.0148 10 31
  140.0182 10 31
  140.0232 7 22
  140.0265 7 22
  149.1325 7 22
  149.136 7 22
  149.1394 7 22
  152.998 7 22
  156.5261 7 22
  163.1419 7 22
  163.1455 7 22
  163.1473 10 31
  163.1509 7 22
  163.1545 7 22
  167.0724 7 22
  196.0265 7 22
  196.0285 10 31
  196.0305 14 43
  196.0325 20 62
  196.0344 24 74
  196.0364 7 22
  196.0384 17 52
  196.0404 17 52
  196.0423 17 52
  196.0443 17 52
  196.0463 7 22
  196.0483 7 22
  196.0502 7 22
  201.1564 14 43
  201.1584 17 52
  201.1604 14 43
  201.1624 10 31
  201.1644 31 96
  201.1664 7 22
  201.1684 24 74
  201.1704 14 43
  201.1724 10 31
  201.1744 7 22
  201.1784 7 22
  203.1847 7 22
  214.0377 7 22
  214.0439 10 31
  214.048 7 22
  214.0501 7 22
  221.1598 10 31
  253.204 10 31
  253.2062 7 22
  253.2085 7 22
  253.2107 14 43
  253.213 7 22
  253.2152 7 22
  253.2174 17 52
  253.2197 7 22
  253.2219 14 43
  253.2242 10 31
  253.2264 7 22
  253.2309 7 22
  253.2354 7 22
  254.4313 7 22
  255.1949 7 22
  255.1971 10 31
  255.1994 20 62
  255.2016 31 96
  255.2039 55 170
  255.2061 117 361
  255.2084 106 327
  255.2106 140 432
  255.2129 141 435
  255.2151 148 456
  255.2174 96 296
  255.2197 120 370
  255.2219 141 435
  255.2242 196 604
  255.2264 252 777
  255.2287 226 697
  255.2309 204 629
  255.2332 235 725
  255.2354 227 700
  255.2377 225 694
  255.2399 133 410
  255.2422 78 240
  255.2444 71 219
  255.2467 58 179
  255.2489 54 166
  255.2512 34 105
  255.2535 20 62
  255.2557 14 43
  255.258 7 22
  255.2715 7 22
  258.0337 7 22
  273.2164 7 22
  281.2343 7 22
  281.2366 10 31
  281.2413 7 22
  281.2461 7 22
  281.2484 20 62
  281.2508 10 31
  281.2532 7 22
  281.2579 7 22
  281.2603 7 22
  298.2729 7 22
  299.1801 7 22
  299.1826 10 31
  299.185 24 74
  299.1875 17 52
  299.1899 41 126
  299.1924 65 200
  299.1948 68 210
  299.1972 44 136
  299.1996 75 231
  299.2021 61 188
  299.2045 71 219
  299.207 44 136
  299.2094 54 166
  299.2119 27 83
  299.2143 14 43
  299.2167 24 74
  299.2192 7 22
  299.2216 7 22
  299.2241 7 22
  299.2265 7 22
  316.2266 7 22
  317.1808 10 31
  317.1858 10 31
  317.1883 7 22
  317.1908 7 22
  317.1933 24 74
  317.1959 24 74
  317.1984 61 188
  317.2009 51 157
  317.2034 82 253
  317.2059 88 271
  317.2084 95 293
  317.2109 75 231
  317.2134 85 262
  317.216 102 314
  317.2185 51 157
  317.221 71 219
  317.2235 27 83
  317.226 24 74
  317.2285 37 114
  317.231 14 43
  317.2336 14 43
  317.2436 10 31
  434.2574 7 22
  434.2633 7 22
  434.2663 7 22
  434.2692 7 22
  434.2721 7 22
  452.2524 10 31
  452.2554 20 62
  452.2584 24 74
  452.2614 31 96
  452.2644 34 105
  452.2674 37 114
  452.2704 58 179
  452.2734 41 126
  452.2764 71 219
  452.2794 71 219
  452.2824 48 148
  452.2854 58 179
  452.2884 34 105
  452.2914 68 210
  452.2944 24 74
  452.2974 31 96
  452.3004 20 62
  452.3034 7 22
  452.3064 7 22
  452.3184 7 22
  496.2195 7 22
  514.2743 7 22
  734.4793 7 22
  750.125 7 22
  750.1366 7 22
  752.4106 7 22
  752.4183 10 31
  752.4222 17 52
  752.4261 7 22
  752.43 20 62
  752.4338 52 160
  752.4377 59 182
  752.4416 48 148
  752.4454 97 299
  752.4493 80 247
  752.4532 133 410
  752.457 111 342
  752.4609 153 472
  752.4648 189 583
  752.4687 231 712
  752.4725 242 746
  752.4764 243 749
  752.4803 249 768
  752.4841 286 882
  752.488 324 999
  752.4919 303 934
  752.4958 279 860
  752.4996 285 879
  752.5035 272 839
  752.5074 232 715
  752.5112 212 654
  752.5151 222 684
  752.519 141 435
  752.5229 144 444
  752.5267 116 358
  752.5306 77 237
  752.5345 56 173
  752.5383 31 96
  752.5422 31 96
  752.5461 24 74
  752.55 17 52
  752.5538 7 22
  752.5732 10 31
  752.577 10 31
  753.5063 7 22
//