ACCESSION: MSBNK-RIKEN_IMS-LQA00196
RECORD_TITLE: PE(16:1/12-HETE); 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$NAME: PE(16:1/12-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₂NO₉P
CH$EXACT_MASS: 753.494467
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCCC
CH$IUPAC: InChI=1S/C41H72NO9P/c1-3-5-7-9-11-12-13-14-15-16-20-24-28-32-40(44)48-36-39(37-50-52(46,47)49-35-34-42)51-41(45)33-29-25-21-18-17-19-23-27-31-38(43)30-26-22-10-8-6-4-2/h12-13,18-19,21-23,26-27,31,38-39,43H,3-11,14-17,20,24-25,28-30,32-37,42H2,1-2H3,(H,46,47)/b13-12-,21-18-,23-19-,26-22-,31-27+
CH$LINK: INCHIKEY CZIBJLCOBSDECU-HMDLBMMTSA-N
CH$LINK: PUBCHEM CID:134725793

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$SPLASH: splash10-0udi-0044000900-ca160d309d46ed4c19fa
PK$NUM_PEAK: 145
PK$PEAK: m/z int. rel.int.
  140.001 20 48
  140.0144 20 48
  140.0161 20 48
  163.1163 20 48
  179.0952 20 48
  179.099 20 48
  179.1009 51 123
  179.1028 20 48
  179.1047 82 198
  179.1066 71 172
  179.1104 71 172
  179.1122 41 99
  179.1141 20 48
  179.1179 20 48
  179.1255 20 48
  180.1145 20 48
  196.0321 20 48
  196.036 20 48
  196.038 20 48
  196.0479 20 48
  203.1803 20 48
  208.0969 20 48
  208.099 20 48
  208.101 20 48
  208.1051 31 75
  208.1071 20 48
  208.1091 20 48
  208.1112 20 48
  208.1153 41 99
  208.1173 20 48
  252.4229 21 51
  253.1947 31 75
  253.1969 20 48
  253.2014 31 75
  253.2037 61 148
  253.2059 82 198
  253.2082 154 373
  253.2104 184 445
  253.2126 195 472
  253.2149 412 997
  253.2171 205 496
  253.2194 215 520
  253.2216 163 394
  253.2239 307 743
  253.2261 112 271
  253.2284 82 198
  253.2306 51 123
  253.2329 52 126
  253.2351 20 48
  253.2396 21 51
  254.2263 20 48
  257.2181 20 48
  257.2204 51 123
  257.2249 61 148
  257.2272 31 75
  257.2295 31 75
  257.234 51 123
  257.2362 41 99
  301.2016 20 48
  301.2041 20 48
  301.2065 41 99
  301.209 31 75
  301.2114 41 99
  301.2139 51 123
  301.2163 102 247
  301.2188 31 75
  301.2212 31 75
  301.2237 72 174
  301.2359 20 48
  318.9647 21 51
  319.2067 51 123
  319.2092 31 75
  319.2117 82 198
  319.2142 124 300
  319.2168 186 450
  319.2193 165 399
  319.2218 238 576
  319.2243 258 624
  319.2268 247 597
  319.2294 300 726
  319.2319 310 750
  319.2344 175 423
  319.2369 144 348
  319.2394 184 445
  319.242 62 150
  319.2445 41 99
  319.247 61 148
  319.2495 41 99
  319.2596 20 48
  432.2457 31 75
  450.2353 20 48
  450.2563 51 123
  450.2593 51 123
  450.2623 31 75
  450.2653 41 99
  450.2712 31 75
  450.2743 51 123
  450.2802 41 99
  450.2832 20 48
  450.2862 20 48
  450.2892 20 48
  450.2922 20 48
  498.2616 20 48
  693.4986 21 51
  708.4297 21 51
  751.6183 21 51
  752.4153 20 48
  752.4193 20 48
  752.4347 20 48
  752.4386 41 99
  752.4424 134 324
  752.4464 208 503
  752.4502 63 152
  752.454 136 329
  752.4579 95 230
  752.4618 95 230
  752.4657 286 692
  752.4695 202 489
  752.4734 202 489
  752.4773 331 801
  752.4811 372 900
  752.485 205 496
  752.4889 413 999
  752.4927 288 697
  752.4966 332 803
  752.5005 372 900
  752.5044 310 750
  752.5082 298 721
  752.5121 350 847
  752.516 233 564
  752.5198 171 414
  752.5237 128 310
  752.5276 170 411
  752.5315 84 203
  752.5353 96 232
  752.5431 41 99
  752.5469 21 51
  752.5508 63 152
  753.4374 20 48
  753.48 41 99
  753.4839 20 48
  753.4955 20 48
  753.5149 20 48
  753.5266 20 48
  753.5304 20 48
//