ACCESSION: MSBNK-RIKEN_IMS-LQA00076
RECORD_TITLE: PC(16:1/12-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$NAME: PC(16:1/12-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₆NO₉P
CH$EXACT_MASS: 793.525767
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H76NO9P/c1-6-8-10-12-14-15-16-17-18-19-23-27-31-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-32-28-24-21-20-22-26-30-34-41(46)33-29-25-13-11-9-7-2/h9,11,15-16,21-22,24-26,29-30,34,41-42,46H,6-8,10,12-14,17-20,23,27-28,31-33,35-40H2,1-5H3/b11-9-,16-15-,24-21-,26-22-,29-25-,34-30+
CH$LINK: INCHIKEY BISZEWSYEXLSDY-IOZRRRMZSA-N
CH$LINK: PUBCHEM CID:134721075

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$FOCUSED_ION: PRECURSOR_M/Z 852.5396225
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-004i-0021000900-7f53e5dbff7ac37a493a
PK$NUM_PEAK: 357
PK$PEAK: m/z int. rel.int.
  78.972 10 10
  107.0919 10 10
  109.0972 10 10
  109.1002 10 10
  109.1016 10 10
  135.1133 10 10
  135.1149 10 10
  135.1198 10 10
  135.1231 10 10
  135.1264 10 10
  152.9945 10 10
  153.0888 10 10
  163.1077 10 10
  168.0331 10 10
  168.0368 10 10
  168.0386 10 10
  168.0423 15 15
  168.0441 20 20
  168.0459 15 15
  168.0477 15 15
  179.0957 10 10
  179.0975 10 10
  179.0994 41 40
  179.1013 41 40
  179.1032 36 35
  179.1051 82 80
  179.107 56 55
  179.1089 61 60
  179.1108 56 55
  179.1127 56 55
  179.1145 41 40
  179.1164 46 45
  179.1183 20 20
  179.1202 15 15
  179.124 20 20
  179.1315 10 10
  201.1524 10 10
  207.0991 20 20
  207.1011 25 24
  207.1072 20 20
  208.0993 10 10
  208.1014 15 15
  208.1034 36 35
  208.1054 36 35
  208.1075 31 30
  208.1095 25 24
  208.1115 36 35
  208.1156 10 10
  208.1176 10 10
  208.1197 25 24
  208.1238 10 10
  221.1556 10 10
  224.0565 10 10
  224.0629 46 45
  224.065 15 15
  224.0671 20 20
  224.0713 20 20
  224.0755 31 30
  224.0776 10 10
  243.1882 10 10
  252.4255 21 21
  252.4367 10 10
  253.1411 10 10
  253.195 46 45
  253.1972 10 10
  253.1994 67 66
  253.2017 57 56
  253.2039 129 126
  253.2062 161 158
  253.2084 184 180
  253.2107 266 260
  253.2129 335 328
  253.2152 484 474
  253.2174 447 437
  253.2197 394 386
  253.2219 431 422
  253.2242 278 272
  253.2264 190 186
  253.2286 147 144
  253.2309 121 118
  253.2331 42 41
  253.2354 73 71
  253.2376 46 45
  253.2399 10 10
  253.2421 10 10
  253.2444 15 15
  253.2466 10 10
  254.2108 10 10
  254.2198 15 15
  255.1903 10 10
  255.1971 15 15
  255.1993 31 30
  255.2016 31 30
  255.2038 41 40
  255.2061 20 20
  255.2083 36 35
  255.2106 46 45
  255.2129 31 30
  255.2151 31 30
  255.2174 20 20
  255.2196 25 24
  255.2219 25 24
  255.2241 10 10
  273.2187 15 15
  273.228 10 10
  279.2265 10 10
  279.2289 10 10
  279.2313 10 10
  279.2336 10 10
  279.236 10 10
  279.2383 10 10
  279.2407 10 10
  291.1926 10 10
  291.195 15 15
  291.1974 20 20
  299.1825 10 10
  299.185 20 20
  299.1874 15 15
  299.1898 20 20
  299.1923 25 24
  299.1947 25 24
  299.1972 25 24
  299.1996 41 40
  299.2021 20 20
  299.2045 31 30
  299.2069 20 20
  299.2094 36 35
  299.2118 25 24
  299.2143 36 35
  299.2167 10 10
  299.2191 10 10
  299.2216 15 15
  299.224 21 21
  317.133 10 10
  317.1782 21 21
  317.1832 26 25
  317.1857 15 15
  317.1883 36 35
  317.1908 98 96
  317.1933 83 81
  317.1958 120 117
  317.1983 124 121
  317.2008 177 173
  317.2033 199 195
  317.2058 288 282
  317.2084 251 246
  317.2109 351 343
  317.2134 409 400
  317.2159 309 302
  317.2184 308 301
  317.2209 213 208
  317.2234 172 168
  317.226 146 143
  317.2285 84 82
  317.231 67 66
  317.2335 47 46
  317.236 31 30
  317.2385 25 24
  331.2162 20 20
  331.2188 10 10
  331.2214 10 10
  331.2291 10 10
  389.1852 10 10
  389.1991 15 15
  389.213 10 10
  407.2235 10 10
  407.2292 10 10
  460.2539 10 10
  460.266 36 35
  460.269 10 10
  460.2721 15 15
  460.2781 10 10
  460.2811 15 15
  460.2842 15 15
  460.2872 15 15
  468.2616 20 20
  478.2557 15 15
  478.2588 20 20
  478.265 10 10
  478.268 20 20
  478.2711 10 10
  478.2742 31 30
  478.2773 41 40
  478.2804 36 35
  478.2835 51 50
  478.2866 82 80
  478.2896 51 50
  478.2928 31 30
  478.2958 66 65
  478.2989 61 60
  478.302 51 50
  478.3051 61 60
  478.3082 56 55
  478.3112 25 24
  478.3143 25 24
  478.3174 20 20
  478.3205 10 10
  478.3267 15 15
  478.3329 15 15
  490.9905 10 10
  524.267 10 10
  524.2734 15 15
  524.2798 10 10
  524.2831 20 20
  524.2896 10 10
  542.2782 10 10
  542.2815 10 10
  542.2946 20 20
  542.2979 15 15
  542.3012 15 15
  542.3143 10 10
  587.3472 10 10
  587.3506 20 20
  587.3541 10 10
  587.3644 10 10
  587.3849 10 10
  668.3662 10 10
  668.4136 10 10
  669.4099 10 10
  683.4351 10 10
  707.3813 10 10
  707.3926 10 10
  707.4001 10 10
  707.4076 10 10
  707.4113 15 15
  707.4151 41 40
  707.4188 20 20
  707.4226 20 20
  707.4301 46 45
  707.4338 36 35
  707.4376 10 10
  707.4413 15 15
  707.4451 31 30
  707.4489 25 24
  707.4526 36 35
  707.4564 15 15
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  707.4676 10 10
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  733.4431 10 10
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  733.4545 15 15
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  778.423 20 20
  778.4269 15 15
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  778.4466 32 31
  778.4505 76 74
  778.4545 106 104
  778.4584 130 127
  778.4623 273 267
  778.4662 288 282
  778.4702 272 266
  778.4741 443 433
  778.4781 512 501
  778.482 590 577
  778.486 743 727
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  778.4938 944 924
  778.4977 948 928
  778.5017 930 910
  778.5056 822 804
  778.5096 1021 999
  778.5135 995 974
  778.5175 952 931
  778.5214 950 930
  778.5253 754 738
  778.5292 732 716
  778.5332 634 620
  778.5371 500 489
  778.5411 372 364
  778.545 317 310
  778.549 196 192
  778.5529 191 187
  778.5568 121 118
  778.5607 92 90
  778.5647 79 77
  778.5686 52 51
  778.5726 35 34
  778.5765 11 11
  778.5804 16 16
  778.5844 11 11
  778.6001 28 27
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  779.5138 36 35
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  792.5283 15 15
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  852.4678 10 10
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  852.5131 61 60
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  852.5296 76 74
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  852.5378 66 65
  852.5419 102 100
  852.5461 87 85
  852.5502 127 124
  852.5543 76 74
  852.5584 71 69
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  852.5914 20 20
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//