ACCESSION: MSBNK-RIKEN_IMS-LQA00044
RECORD_TITLE: PC(16:0/20-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$NAME: PC(16:0/20-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₈₀NO₉P
CH$EXACT_MASS: 797.557067
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCO
CH$IUPAC: InChI=1S/C44H80NO9P/c1-5-6-7-8-9-10-11-17-20-23-26-29-32-35-43(47)51-40-42(41-53-55(49,50)52-39-37-45(2,3)4)54-44(48)36-33-30-27-24-21-18-15-13-12-14-16-19-22-25-28-31-34-38-46/h12,14-15,18-19,22,24,27,42,46H,5-11,13,16-17,20-21,23,25-26,28-41H2,1-4H3/b14-12-,18-15-,22-19-,27-24-
CH$LINK: INCHIKEY BYNYVPMBCNITTD-CORUFLGGSA-N
CH$LINK: PUBCHEM CID:134722888

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$FOCUSED_ION: PRECURSOR_M/Z 856.5709227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-001i-0025000900-c7ba7caf6af3a039c2c5
PK$NUM_PEAK: 246
PK$PEAK: m/z int. rel.int.
  78.96255 20 16
  168.0362 20 16
  168.038 20 16
  168.0398 20 16
  168.0417 20 16
  168.0472 31 25
  224.0582 20 16
  224.0624 31 25
  224.0645 31 25
  224.0666 31 25
  224.073 20 16
  224.0814 20 16
  224.0835 20 16
  245.2185 20 16
  245.2251 31 25
  245.2274 31 25
  245.234 20 16
  245.2384 21 17
  251.1355 21 17
  254.4782 21 17
  255.1336 21 17
  255.2125 31 25
  255.2147 21 17
  255.217 51 41
  255.2193 72 58
  255.2215 185 150
  255.2238 248 201
  255.226 300 244
  255.2283 436 354
  255.2305 324 263
  255.2328 355 288
  255.235 282 229
  255.2373 272 221
  255.2395 230 187
  255.2418 157 128
  255.244 94 76
  255.2463 84 68
  255.2486 73 59
  255.2508 41 33
  255.2531 11 9
  255.2553 31 25
  256.2369 21 17
  256.2437 20 16
  257.2226 31 25
  273.2184 20 16
  273.2254 41 33
  273.2324 20 16
  275.2254 20 16
  275.2278 20 16
  275.2348 31 25
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  275.2395 31 25
  275.2442 20 16
  281.2458 31 25
  281.2481 20 16
  281.2505 20 16
  281.2528 31 25
  289.2141 41 33
  289.219 20 16
  301.1991 31 25
  301.2016 31 25
  301.204 20 16
  301.2089 51 41
  301.2114 82 67
  301.2138 61 50
  301.2163 71 58
  301.2187 41 33
  301.2212 41 33
  301.2236 41 33
  301.2261 41 33
  301.2285 31 25
  301.231 20 16
  314.0872 21 17
  317.2157 31 25
  317.2283 31 25
  318.6901 21 17
  318.8437 21 17
  319.1108 21 17
  319.1688 21 17
  319.1865 21 17
  319.1915 20 16
  319.194 32 26
  319.1966 11 9
  319.1991 32 26
  319.2016 64 52
  319.2041 44 36
  319.2066 108 88
  319.2092 252 205
  319.2117 285 231
  319.2142 427 347
  319.2167 486 395
  319.2192 629 511
  319.2218 683 555
  319.2243 826 671
  319.2268 726 590
  319.2293 788 640
  319.2318 821 667
  319.2344 679 551
  319.2369 676 549
  319.2394 337 274
  319.2419 393 319
  319.2444 187 152
  319.247 164 133
  319.2495 175 142
  319.252 108 88
  319.2545 98 80
  319.257 55 45
  319.2596 55 45
  319.2646 11 9
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  319.2747 11 9
  319.4462 11 9
  320.2259 20 16
  320.2284 20 16
  320.2309 20 16
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  320.236 102 83
  320.2385 31 25
  320.2587 11 9
  391.2422 20 16
  442.9124 20 16
  462.2907 31 25
  480.2701 41 33
  480.2794 31 25
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  480.2887 20 16
  480.2918 31 25
  480.2949 71 58
  480.298 82 67
  480.3011 61 50
  480.3041 122 99
  480.3073 71 58
  480.3103 61 50
  480.3134 71 58
  480.3165 102 83
  480.3196 61 50
  480.3227 71 58
  480.3258 41 33
  480.3289 82 67
  480.332 31 25
  480.3351 31 25
  480.3382 41 33
  544.2982 20 16
  711.4566 20 16
  780.0791 20 16
  780.1539 20 16
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  782.473 64 52
  782.4769 75 61
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  782.4849 123 100
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  782.4927 125 102
  782.4967 135 110
  782.5006 379 308
  782.5046 262 213
  782.5085 496 403
  782.5125 548 445
  782.5164 540 439
  782.5204 937 761
  782.5243 924 750
  782.5283 849 690
  782.5322 861 699
  782.5361 1230 999
  782.5401 1166 947
  782.5441 1094 889
  782.548 1077 875
  782.5519 1050 853
  782.5559 953 774
  782.5598 803 652
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  782.5677 686 557
  782.5717 453 368
  782.5756 430 349
  782.5796 314 255
  782.5835 300 244
  782.5875 186 151
  782.5914 127 103
  782.5953 115 93
  782.5993 34 28
  782.6033 46 37
  782.6072 58 47
  782.6111 23 19
  782.6151 12 10
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  782.702 12 10
  783.2942 11 9
  783.4916 20 16
  783.5035 31 25
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  783.5311 31 25
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  783.543 51 41
  783.5548 20 16
  783.5588 41 33
  783.5627 22 18
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  797.4832 20 16
  797.5111 31 25
  797.519 20 16
  809.5137 20 16
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  809.5419 51 41
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  809.5499 31 25
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  856.5079 20 16
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  856.5327 20 16
  856.5368 51 41
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  856.545 51 41
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  856.5533 41 33
  856.5574 82 67
  856.5616 92 75
  856.5657 143 116
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  856.5781 51 41
  856.5822 71 58
  856.5864 61 50
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  856.5946 102 83
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  856.6029 92 75
  856.607 61 50
  856.6111 82 67
  856.6194 51 41
  856.6277 20 16
//