ACCESSION: MSBNK-RIKEN_IMS-LQA00077
RECORD_TITLE: PC(16:1/12-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$NAME: PC(16:1/12-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₈NO₉P
CH$EXACT_MASS: 796.082
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCCC
CH$IUPAC: InChI=1S/C44H78NO9P/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/h15-16,21-22,24-26,29-30,34,41-42,46H,6-14,17-20,23,27-28,31-33,35-40H2,1-5H3/b16-15-,24-21-,26-22-,29-25-,34-30+
CH$LINK: INCHIKEY SQZMKYNIGLLCBB-VNDLAWFHSA-N
CH$LINK: PUBCHEM CID:134767704

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$FOCUSED_ION: PRECURSOR_M/Z 854.5552726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-001i-0041000900-bf0244b96cdcc145375c
PK$NUM_PEAK: 534
PK$PEAK: m/z int. rel.int.
  78.95889 6 7
  78.9614 4 4
  78.96265 4 4
  78.9639 6 7
  135.1176 4 4
  163.1036 4 4
  168.029 4 4
  168.0308 4 4
  168.0363 4 4
  168.0381 6 7
  168.0399 12 13
  168.0418 6 7
  168.0454 12 13
  168.0473 6 7
  168.0491 12 13
  168.0509 8 9
  168.0527 6 7
  179.0952 8 9
  179.0971 8 9
  179.099 4 4
  179.1008 16 18
  179.1027 33 36
  179.1046 27 30
  179.1065 20 22
  179.1084 33 36
  179.1103 29 32
  179.1122 24 26
  179.1141 18 20
  179.116 16 18
  179.1197 4 4
  180.1201 6 7
  198.3899 4 4
  202.0956 4 4
  203.1802 10 11
  203.1823 4 4
  207.1007 4 4
  208.101 8 9
  208.105 6 7
  208.1071 8 9
  208.1091 6 7
  208.1111 12 13
  208.1132 8 9
  208.1172 4 4
  224.0604 10 11
  224.0625 6 7
  224.0646 8 9
  224.0667 20 22
  224.0688 18 20
  224.0709 18 20
  224.073 6 7
  224.0752 16 18
  224.0773 6 7
  224.0794 4 4
  224.0836 6 7
  224.0857 6 7
  224.0899 4 4
  242.0692 4 4
  242.0736 4 4
  242.078 4 4
  242.0824 4 4
  252.4207 4 4
  252.4319 8 9
  252.4364 4 4
  252.4431 4 4
  252.4453 8 9
  252.858 4 4
  252.9814 4 4
  253.1879 6 7
  253.1902 6 7
  253.1924 8 9
  253.1947 45 50
  253.1969 56 62
  253.1991 82 90
  253.2014 149 164
  253.2036 199 219
  253.2059 293 322
  253.2081 466 513
  253.2104 587 646
  253.2126 562 618
  253.2149 671 738
  253.2171 697 767
  253.2194 650 715
  253.2216 606 667
  253.2238 492 541
  253.2261 436 480
  253.2283 284 312
  253.2306 155 171
  253.2328 103 113
  253.2351 73 80
  253.2373 62 68
  253.2396 47 52
  253.2418 48 53
  253.2441 7 8
  253.2463 13 14
  253.2486 9 10
  253.2553 4 4
  254.1992 4 4
  254.2105 4 4
  254.215 6 7
  254.2172 8 9
  254.2195 10 11
  254.2217 8 9
  254.224 6 7
  257.2113 4 4
  257.2136 6 7
  257.2159 10 11
  257.2181 16 18
  257.2204 18 20
  257.2226 8 9
  257.2249 18 20
  257.2272 22 24
  257.2294 14 15
  257.2317 8 9
  257.2339 10 11
  257.2362 14 15
  257.2408 4 4
  257.2475 4 4
  275.2349 4 4
  275.2372 6 7
  275.2396 4 4
  275.2419 6 7
  279.2145 6 7
  279.2169 6 7
  279.2192 10 11
  279.2216 8 9
  279.2239 20 22
  279.2263 18 20
  279.2287 27 30
  279.231 18 20
  279.2334 43 47
  279.2357 33 36
  279.2381 18 20
  279.2404 24 26
  279.2428 16 18
  279.2452 8 9
  279.2475 4 4
  279.2523 4 4
  279.2546 4 4
  283.2607 4 4
  283.2631 6 7
  283.2702 4 4
  283.275 4 4
  293.1967 4 4
  293.2015 6 7
  293.2039 4 4
  293.2063 6 7
  293.2087 12 13
  293.2112 8 9
  293.2136 8 9
  293.216 12 13
  293.2184 10 11
  293.2208 4 4
  293.2305 4 4
  301.1967 8 9
  301.1992 10 11
  301.2016 10 11
  301.2041 10 11
  301.2065 18 20
  301.209 27 30
  301.2114 35 39
  301.2139 37 41
  301.2163 31 34
  301.2188 27 30
  301.2212 29 32
  301.2237 33 36
  301.2261 14 15
  301.2286 16 18
  301.231 18 20
  301.2335 4 4
  301.2359 8 9
  301.2433 4 4
  301.2482 4 4
  318.2117 4 4
  318.2646 6 7
  319.1941 4 4
  319.1966 4 4
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  319.2017 10 11
  319.2042 8 9
  319.2067 20 22
  319.2092 29 32
  319.2117 55 61
  319.2143 78 86
  319.2168 94 103
  319.2193 137 151
  319.2218 155 171
  319.2243 157 173
  319.2269 137 151
  319.2294 139 153
  319.2319 161 177
  319.2344 153 168
  319.2369 120 132
  319.2395 82 90
  319.242 51 56
  319.2445 43 47
  319.247 24 26
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  319.2521 18 20
  319.2546 16 18
  319.2571 4 4
  319.2596 10 11
  320.2184 4 4
  320.2285 4 4
  333.2376 6 7
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  355.1715 4 4
  389.1964 4 4
  389.2159 4 4
  389.2215 4 4
  404.2593 6 7
  435.2373 4 4
  455.213 4 4
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  460.2634 4 4
  460.2694 6 7
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  478.2716 4 4
  478.2747 12 13
  478.2778 6 7
  478.2809 10 11
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  478.2993 33 36
  478.3024 22 24
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  478.3148 16 18
  478.3271 6 7
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  780.5125 739 813
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//