ACCESSION: MSBNK-RIKEN_IMS-LQA00237
RECORD_TITLE: PE(18:0/20-HETE); 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$NAME: PE(18:0/20-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₈NO₉P
CH$EXACT_MASS: 784.071
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCO
CH$IUPAC: InChI=1S/C43H78NO9P/c1-2-3-4-5-6-7-8-9-13-16-19-22-25-28-31-34-42(46)50-39-41(40-52-54(48,49)51-38-36-44)53-43(47)35-32-29-26-23-20-17-14-11-10-12-15-18-21-24-27-30-33-37-45/h10,12,14,17-18,21,23,26,41,45H,2-9,11,13,15-16,19-20,22,24-25,27-40,44H2,1H3,(H,48,49)/b12-10-,17-14-,21-18-,26-23-
CH$LINK: INCHIKEY UCPFXRYOQQZMIW-LYTQZAILSA-N
CH$LINK: PUBCHEM CID:134769694

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$FOCUSED_ION: PRECURSOR_M/Z 782.5341436
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0159-0047000900-e9460376f7c42a869a99
PK$NUM_PEAK: 282
PK$PEAK: m/z int. rel.int.
  140.0079 20 15
  140.0096 20 15
  140.0113 51 39
  140.0146 20 15
  140.018 20 15
  149.1393 20 15
  196.0285 31 24
  196.0304 20 15
  196.0344 51 39
  196.0364 20 15
  196.0383 31 24
  196.0403 20 15
  196.0423 61 47
  196.0462 20 15
  214.048 20 15
  222.9997 20 15
  227.1954 20 15
  227.1975 41 32
  227.1996 41 32
  227.2039 20 15
  227.2081 20 15
  227.2166 20 15
  228.2025 20 15
  228.2046 31 24
  228.211 20 15
  228.2131 20 15
  241.0061 20 15
  241.0105 20 15
  241.0127 20 15
  245.2235 31 24
  245.2257 20 15
  245.2279 41 32
  245.2301 20 15
  255.2175 20 15
  255.2243 20 15
  255.2311 20 15
  255.2333 51 39
  255.2356 20 15
  255.2378 20 15
  255.2446 20 15
  256.2261 20 15
  256.2284 20 15
  256.2397 20 15
  256.2419 20 15
  257.2254 41 32
  257.2276 20 15
  257.2299 31 24
  257.2321 41 32
  257.2344 31 24
  257.2412 20 15
  257.2435 20 15
  259.0253 20 15
  273.2143 20 15
  273.2166 41 32
  273.2306 20 15
  273.2399 31 24
  275.2284 41 32
  275.2307 20 15
  275.233 41 32
  275.2354 41 32
  275.2377 51 39
  275.2401 51 39
  275.2424 20 15
  275.2447 41 32
  275.2471 31 24
  275.2494 20 15
  275.2517 31 24
  281.251 20 15
  282.26 21 16
  282.3857 20 15
  282.388 31 24
  282.3928 21 16
  283.1971 21 16
  283.209 21 16
  283.2114 42 33
  283.2399 42 33
  283.2422 31 24
  283.2446 64 50
  283.247 137 106
  283.2494 223 173
  283.2517 242 187
  283.2541 319 247
  283.2565 394 305
  283.2589 408 316
  283.2612 542 420
  283.2636 588 455
  283.266 609 472
  283.2684 602 466
  283.2707 567 439
  283.2731 418 324
  283.2755 342 265
  283.2779 248 192
  283.2802 150 116
  283.2826 43 33
  283.285 43 33
  283.2874 64 50
  283.2897 21 16
  283.2921 21 16
  283.2945 32 25
  283.3016 11 9
  283.6722 11 9
  283.6817 11 9
  284.2595 20 15
  289.2051 20 15
  289.2075 31 24
  289.2123 71 55
  289.2147 31 24
  289.2171 31 24
  289.2195 41 32
  289.2243 20 15
  289.2267 31 24
  289.2291 51 39
  289.2315 20 15
  290.2162 20 15
  301.1997 20 15
  301.2022 20 15
  301.2046 41 32
  301.2071 51 39
  301.2095 82 64
  301.212 92 71
  301.2144 82 64
  301.2169 82 64
  301.2193 61 47
  301.2218 31 24
  301.2242 133 103
  301.2267 51 39
  301.2291 31 24
  301.2316 20 15
  301.234 20 15
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  301.2414 20 15
  301.2462 20 15
  305.2439 31 24
  317.2163 32 25
  317.2239 21 16
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  319.1845 20 15
  319.1921 31 24
  319.1946 21 16
  319.1972 11 9
  319.1997 65 50
  319.2022 33 26
  319.2047 88 68
  319.2072 112 87
  319.2097 143 111
  319.2123 267 207
  319.2148 566 438
  319.2173 707 548
  319.2198 814 630
  319.2224 863 668
  319.2249 1171 907
  319.2274 1290 999
  319.2299 1155 894
  319.2325 1010 782
  319.235 979 758
  319.2375 853 661
  319.24 715 554
  319.2426 450 348
  319.2451 268 208
  319.2476 168 130
  319.2501 112 87
  319.2526 91 70
  319.2551 102 79
  319.2577 23 18
  319.2602 69 53
  319.2627 22 17
  319.2703 22 17
  319.2728 11 9
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  320.224 31 24
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  392.2371 20 15
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  480.277 20 15
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  480.308 20 15
  480.311 153 118
  480.3141 102 79
  480.3172 163 126
  480.3203 102 79
  480.3234 92 71
  480.3265 82 64
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  480.3327 31 24
  480.3358 41 32
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  480.3451 20 15
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  516.2869 20 15
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  782.4896 347 269
  782.4936 156 121
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  782.5133 338 262
  782.5173 586 454
  782.5212 871 675
  782.5251 740 573
  782.5291 781 605
  782.5331 946 733
  782.537 1016 787
  782.541 1194 925
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  783.5873 31 24
//