ACCESSION: MSBNK-RIKEN_IMS-LQA00061
RECORD_TITLE: PC(16:0e/17,18-EpETE); 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$NAME: PC(16:0e/17,18-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₈₀NO₈P
CH$EXACT_MASS: 781.562152
CH$SMILES: CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CC
CH$IUPAC: InChI=1S/C44H80NO8P/c1-6-8-9-10-11-12-13-14-18-21-24-27-30-33-37-49-39-41(40-51-54(47,48)50-38-36-45(3,4)5)52-44(46)35-32-29-26-23-20-17-15-16-19-22-25-28-31-34-43-42(7-2)53-43/h15,17,19,22-23,26,28,31,41-43H,6-14,16,18,20-21,24-25,27,29-30,32-40H2,1-5H3/b17-15-,22-19-,26-23-,31-28-
CH$LINK: INCHIKEY BTHGOKKGVUOEJY-YAYBEPDRSA-N
CH$LINK: PUBCHEM CID:134722285

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$FOCUSED_ION: PRECURSOR_M/Z 840.576008
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-014i-0012100900-0156c5d9b65b099bb421
PK$NUM_PEAK: 302
PK$PEAK: m/z int. rel.int.
  109.1014 20 8
  121.1046 20 8
  133.0984 20 8
  135.118 20 8
  149.1237 20 8
  161.1295 31 12
  161.1313 20 8
  163.1471 20 8
  173.13 20 8
  175.1465 20 8
  181.1254 20 8
  201.1563 20 8
  201.1583 31 12
  201.1603 31 12
  201.1623 61 24
  201.1643 20 8
  201.1683 20 8
  201.1723 31 12
  207.1396 20 8
  215.1661 31 12
  215.1703 31 12
  215.1723 41 16
  215.1744 82 32
  215.1765 61 24
  215.1785 92 36
  215.1806 82 32
  215.1827 92 36
  215.1848 92 36
  215.1868 102 40
  215.1889 31 12
  215.191 51 20
  219.1666 20 8
  219.175 20 8
  233.1546 31 12
  245.1923 20 8
  247.1715 31 12
  247.1804 20 8
  255.1902 20 8
  255.1925 31 12
  255.197 20 8
  255.1992 71 28
  255.2015 102 40
  255.2038 122 48
  255.206 92 36
  255.2083 163 64
  255.2105 184 72
  255.2128 112 44
  255.215 143 56
  255.2173 102 40
  255.2195 143 56
  255.2218 71 28
  255.224 41 16
  255.2263 31 12
  255.2286 41 16
  259.1522 31 12
  259.1545 41 16
  259.1567 71 28
  259.159 61 24
  259.1613 82 32
  259.1636 51 20
  259.1658 173 68
  259.1681 71 28
  259.1704 153 60
  259.1726 122 48
  259.1749 133 52
  259.1772 92 36
  259.1795 31 12
  259.1817 20 8
  259.184 31 12
  259.1863 31 12
  261.1709 20 8
  261.18 41 16
  261.1937 20 8
  261.196 20 8
  273.2116 71 28
  273.214 20 8
  273.2163 71 28
  273.2186 71 28
  273.2209 61 24
  273.2233 51 20
  273.2256 82 32
  273.228 61 24
  273.2303 92 36
  273.235 41 16
  273.2373 20 8
  299.1678 20 8
  299.1752 20 8
  299.1825 20 8
  299.1849 41 16
  299.1874 71 28
  299.1898 102 40
  299.1923 143 56
  299.1947 102 40
  299.1971 163 64
  299.1996 153 60
  299.202 255 100
  299.2045 194 76
  299.2069 122 48
  299.2094 133 52
  299.2118 82 32
  299.2142 102 40
  299.2167 53 21
  299.2216 20 8
  316.209 21 8
  316.2165 21 8
  316.2491 21 8
  316.2968 21 8
  317.1179 21 8
  317.1732 31 12
  317.1807 21 8
  317.1832 73 29
  317.1857 22 9
  317.1883 53 21
  317.1908 129 51
  317.1933 204 80
  317.1958 329 130
  317.1983 350 138
  317.2008 394 155
  317.2033 620 244
  317.2058 765 301
  317.2084 678 267
  317.2109 854 336
  317.2134 726 286
  317.2159 722 284
  317.2184 713 281
  317.2209 570 225
  317.2234 363 143
  317.226 320 126
  317.2285 243 96
  317.231 253 100
  317.2335 32 13
  317.236 77 30
  317.2385 77 30
  317.241 33 13
  317.2435 22 9
  317.2511 11 4
  317.2687 11 4
  317.5427 11 4
  318.2018 11 4
  318.2043 20 8
  318.2118 11 4
  319.0052 11 4
  377.2396 31 12
  377.2423 20 8
  377.2451 20 8
  377.2506 41 16
  377.2533 31 12
  395.2545 20 8
  448.2944 31 12
  448.2974 31 12
  448.3003 61 24
  448.3033 61 24
  448.3063 31 12
  448.3093 20 8
  448.3123 82 32
  448.3153 51 20
  448.3183 92 36
  448.3213 122 48
  448.3242 102 40
  448.3272 122 48
  448.3302 133 52
  448.3332 92 36
  448.3392 61 24
  448.3422 20 8
  448.3452 31 12
  448.3511 20 8
  452.5015 21 8
  464.9001 21 8
  466.2275 21 8
  466.2885 31 12
  466.2915 21 8
  466.2946 52 20
  466.2976 31 12
  466.3007 11 4
  466.3037 135 53
  466.3068 126 50
  466.3098 135 53
  466.3128 137 54
  466.3159 284 112
  466.3189 254 100
  466.322 337 133
  466.325 413 163
  466.3281 372 147
  466.3311 361 142
  466.3342 484 191
  466.3372 316 124
  466.3403 295 116
  466.3433 317 125
  466.3464 191 75
  466.3494 138 54
  466.3524 127 50
  466.3555 42 17
  466.3586 73 29
  466.3616 21 8
  466.3647 41 16
  466.3677 53 21
  466.8401 11 4
  695.4652 20 8
  764.0979 20 8
  764.1057 31 12
  764.1096 31 12
  764.137 20 8
  764.1409 20 8
  764.1954 20 8
  764.2032 20 8
  765.3582 23 9
  766.4828 61 24
  766.4868 126 50
  766.4907 235 93
  766.4946 212 84
  766.4985 499 197
  766.5024 326 128
  766.5063 701 276
  766.5102 767 302
  766.5141 825 325
  766.518 1240 488
  766.5219 1517 598
  766.5258 1286 507
  766.5297 2025 798
  766.5336 1842 726
  766.5375 2310 910
  766.5414 2066 814
  766.5453 2193 864
  766.5493 2156 849
  766.5532 2536 999
  766.5571 2002 789
  766.561 1799 709
  766.5649 1501 591
  766.5688 1086 428
  766.5727 1057 416
  766.5766 784 309
  766.5805 605 238
  766.5844 438 173
  766.5883 329 130
  766.5922 286 113
  766.5961 146 58
  766.6 220 87
  766.6039 52 20
  766.6078 80 32
  766.6118 14 6
  766.6157 13 5
  766.6196 12 5
  766.6313 13 5
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  766.7875 14 6
  767.4949 14 6
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  767.5731 31 12
  781.4737 20 8
  781.4855 20 8
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  781.4974 20 8
  781.5013 41 16
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  781.5092 51 20
  781.525 31 12
  781.5407 20 8
  793.5701 20 8
  840.5023 20 8
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  840.5146 31 12
  840.5187 20 8
  840.5228 20 8
  840.5269 31 12
  840.531 41 16
  840.5351 41 16
  840.5392 51 20
  840.5433 61 24
  840.5474 112 44
  840.5515 61 24
  840.5555 143 56
  840.5596 82 32
  840.5637 102 40
  840.5678 143 56
  840.5719 143 56
  840.576 112 44
  840.5801 112 44
  840.5842 153 60
  840.5883 133 52
  840.5923 143 56
  840.5964 194 76
  840.6005 112 44
  840.6046 102 40
  840.6087 112 44
  840.6128 102 40
  840.6169 61 24
  840.621 41 16
  840.6292 31 12
  840.6332 31 12
  841.6072 20 8
//