ACCESSION: MSBNK-RIKEN_IMS-LQA00078
RECORD_TITLE: PC(16:1/13-HODE); 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$NAME: PC(16:1/13-HODE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₂H₇₈NO₉P
CH$EXACT_MASS: 771.541417
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C=C/C(O)CCCCC
CH$IUPAC: InChI=1S/C42H78NO9P/c1-6-8-10-11-12-13-14-15-16-19-22-25-29-33-41(45)49-37-40(38-51-53(47,48)50-36-35-43(3,4)5)52-42(46)34-30-26-23-20-17-18-21-24-28-32-39(44)31-27-9-7-2/h13-14,21,24,28,32,39-40,44H,6-12,15-20,22-23,25-27,29-31,33-38H2,1-5H3/b14-13-,24-21-,32-28+
CH$LINK: INCHIKEY OTIWIWMGWYJGNY-FYQPCCRISA-N
CH$LINK: PUBCHEM CID:134756389

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$FOCUSED_ION: PRECURSOR_M/Z 830.5552726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0a4i-0070000900-3a39f0d482c63604c0e1
PK$NUM_PEAK: 295
PK$PEAK: m/z int. rel.int.
  168.0343 20 7
  168.038 41 15
  168.0398 31 11
  168.0416 20 7
  168.0435 71 26
  168.0471 41 15
  168.0508 20 7
  195.1266 31 11
  195.1305 82 30
  195.1325 51 19
  195.1344 61 23
  195.1364 82 30
  195.1384 112 41
  195.1404 92 34
  195.1423 71 26
  195.1443 20 7
  195.1463 41 15
  195.1482 31 11
  195.1502 41 15
  199.2935 20 7
  224.0611 20 7
  224.0632 31 11
  224.0653 61 23
  224.0695 20 7
  224.0716 82 30
  224.0737 31 11
  224.0758 31 11
  224.0822 31 11
  224.1498 22 8
  252.4285 32 12
  252.4308 32 12
  252.4397 22 8
  252.4554 22 8
  253.1262 22 8
  253.1779 21 8
  253.1913 12 4
  253.1936 12 4
  253.1958 56 21
  253.198 81 30
  253.2003 239 88
  253.2025 262 97
  253.2048 600 222
  253.207 812 300
  253.2093 1087 402
  253.2115 1431 529
  253.2138 1911 707
  253.216 2267 839
  253.2183 2180 807
  253.2205 1638 606
  253.2227 1593 589
  253.225 1169 433
  253.2272 688 255
  253.2295 360 133
  253.2317 305 113
  253.234 175 65
  253.2362 130 48
  253.2385 60 22
  253.2407 93 34
  253.243 47 17
  253.2475 34 13
  253.2497 12 4
  253.2699 12 4
  253.3665 12 4
  254.2162 22 8
  254.2207 12 4
  254.6933 12 4
  258.6833 20 7
  277.1992 20 7
  277.2015 20 7
  277.2039 31 11
  277.2086 20 7
  277.2109 82 30
  277.2133 112 41
  277.2156 133 49
  277.218 61 23
  277.2203 61 23
  277.2227 71 26
  277.225 92 34
  277.2274 51 19
  277.2297 20 7
  294.231 21 8
  294.3036 20 7
  294.8849 22 8
  295.0594 22 8
  295.1078 21 8
  295.1854 21 8
  295.2 42 16
  295.2024 43 16
  295.2048 33 12
  295.2072 100 37
  295.2097 198 73
  295.2121 288 107
  295.2145 278 103
  295.2169 571 211
  295.2194 597 221
  295.2218 914 338
  295.2242 1367 506
  295.2266 1311 485
  295.2291 1127 417
  295.2315 1137 421
  295.2339 1015 376
  295.2363 680 252
  295.2387 487 180
  295.2412 378 140
  295.2436 156 58
  295.246 89 33
  295.2484 90 33
  295.2509 66 24
  295.2533 34 13
  295.2557 56 21
  295.2654 11 4
  295.2727 11 4
  295.537 11 4
  295.5492 11 4
  295.9932 11 4
  296.2336 21 8
  301.3163 11 4
  309.2346 20 7
  378.3015 20 7
  417.2341 20 7
  431.2123 20 7
  431.227 20 7
  431.2416 20 7
  449.2347 20 7
  460.2712 20 7
  460.2773 20 7
  460.2803 20 7
  460.2894 20 7
  460.2924 31 11
  478.2737 20 7
  478.2768 51 19
  478.2799 61 23
  478.283 20 7
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  478.2892 20 7
  478.2922 41 15
  478.2953 41 15
  478.2984 71 26
  478.3015 51 19
  478.3046 82 30
  478.3076 82 30
  478.3107 20 7
  478.3138 31 11
  479.7529 20 7
  502.2596 20 7
  502.2628 20 7
  502.2754 20 7
  502.2786 20 7
  502.2849 20 7
  502.2881 31 11
  502.2944 20 7
  502.2975 61 23
  502.3007 31 11
  502.3039 41 15
  502.307 20 7
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  502.3228 20 7
  516.9688 20 7
  520.2656 41 15
  520.2752 20 7
  520.2784 20 7
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  520.2849 51 19
  520.2881 31 11
  520.2913 92 34
  520.2945 82 30
  520.2977 122 45
  520.301 92 34
  520.3042 92 34
  520.3074 51 19
  520.3106 112 41
  520.3138 82 30
  520.3171 71 26
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  520.3299 41 15
  685.4095 20 7
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  685.4317 61 23
  685.4354 51 19
  685.4391 31 11
  685.4428 71 26
  685.4502 41 15
  685.4539 31 11
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  685.4612 41 15
  685.465 41 15
  685.4686 31 11
  685.4724 20 7
  685.476 20 7
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  685.4834 41 15
  685.4871 31 11
  685.4945 20 7
  754.1382 20 7
  754.1459 20 7
  754.1692 20 7
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  756.4377 31 11
  756.4493 20 7
  756.4688 36 13
  756.4727 91 34
  756.4765 213 79
  756.4804 272 101
  756.4843 506 187
  756.4882 577 213
  756.4921 831 307
  756.4959 1125 416
  756.4998 1278 473
  756.5037 1534 568
  756.5076 1758 650
  756.5115 2094 775
  756.5153 2474 915
  756.5192 2231 825
  756.5231 2700 999
  756.527 2473 915
  756.5309 2198 813
  756.5347 2376 879
  756.5386 1898 702
  756.5425 1872 693
  756.5464 1348 499
  756.5503 1094 405
  756.5541 736 272
  756.558 769 285
  756.5619 455 168
  756.5658 354 131
  756.5696 310 115
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  756.5852 103 38
  756.5891 39 14
  756.593 61 23
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  830.5359 41 15
  830.54 133 49
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  830.5603 104 38
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  830.5685 103 38
  830.5725 185 68
  830.5766 196 73
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  830.5888 71 26
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  830.5969 20 7
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  830.6132 20 7
  830.6295 20 7
  830.6376 20 7
//