ACCESSION: MSBNK-RIKEN_IMS-LQA00246
RECORD_TITLE: PE(18:0e/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$NAME: PE(18:0e/12-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₈NO₈P
CH$EXACT_MASS: 767.546502
CH$SMILES: CCCCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H78NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-21-24-28-32-37-49-39-42(40-51-53(47,48)50-38-36-44)52-43(46)35-31-27-23-20-19-22-26-30-34-41(45)33-29-25-10-8-6-4-2/h6,8,20,22-23,25-26,29-30,34,41-42,45H,3-5,7,9-19,21,24,27-28,31-33,35-40,44H2,1-2H3,(H,47,48)/b8-6-,23-20-,26-22-,29-25-,34-30+
CH$LINK: INCHIKEY OWDBHKNZTXGSLN-MADFJUMMSA-N
CH$LINK: PUBCHEM CID:134756678

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$FOCUSED_ION: PRECURSOR_M/Z 766.539229
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0193106800-776282529d14ff847878
PK$NUM_PEAK: 211
PK$PEAK: m/z int. rel.int.
  78.95867 12 77
  78.96116 12 77
  135.1149 12 77
  135.1214 12 77
  179.0978 12 77
  179.1015 12 77
  179.1071 24 154
  179.109 12 77
  179.1109 24 154
  179.1128 12 77
  180.0864 12 77
  180.1146 12 77
  180.1165 12 77
  181.1118 12 77
  181.1306 12 77
  208.1039 12 77
  208.1119 12 77
  208.118 12 77
  224.067 12 77
  224.069 12 77
  224.0711 12 77
  225.1789 12 77
  225.1831 36 231
  225.1873 12 77
  225.1936 12 77
  227.1891 12 77
  227.1912 36 231
  227.1933 12 77
  227.1954 68 435
  227.1976 24 154
  227.1997 60 384
  227.2018 73 467
  227.2039 24 154
  227.206 24 154
  227.2081 12 77
  227.2103 36 231
  227.2124 12 77
  228.1965 24 154
  228.1986 12 77
  228.2007 12 77
  228.205 12 77
  228.2092 12 77
  228.2113 12 77
  228.2156 12 77
  253.2007 24 154
  253.2029 24 154
  253.2051 12 77
  253.2096 12 77
  253.2118 48 307
  253.214 118 756
  253.2163 60 384
  253.2185 36 231
  253.2207 60 384
  253.223 48 307
  253.2252 24 154
  253.2274 12 77
  254.2104 12 77
  254.2149 12 77
  254.2171 36 231
  254.2193 48 307
  254.2216 24 154
  254.2238 24 154
  254.2305 12 77
  254.2328 24 154
  254.235 12 77
  255.2065 24 154
  255.2087 12 77
  255.211 12 77
  255.2132 12 77
  255.2177 24 154
  255.2267 12 77
  255.2289 24 154
  255.2311 12 77
  255.2334 12 77
  255.2446 12 77
  256.2135 12 77
  256.218 12 77
  256.2337 12 77
  256.2359 12 77
  299.1887 12 77
  299.1984 12 77
  299.2008 12 77
  299.2032 12 77
  317.1978 12 77
  317.2003 12 77
  317.2028 24 154
  317.2053 66 423
  317.2078 12 77
  317.2103 74 474
  317.2128 48 307
  317.2153 66 423
  317.2178 24 154
  317.2203 24 154
  317.2228 24 154
  317.2253 24 154
  317.2278 12 77
  319.2168 12 77
  319.2193 12 77
  319.2218 24 154
  319.2293 12 77
  347.2586 12 77
  347.2691 12 77
  347.2743 12 77
  392.2301 12 77
  392.2329 12 77
  400.352 12 77
  400.3548 12 77
  405.2583 12 77
  405.2697 12 77
  419.2314 12 77
  419.2572 12 77
  448.3125 24 154
  448.3185 12 77
  448.3244 12 77
  466.2983 12 77
  466.3134 24 154
  466.3195 12 77
  466.3225 12 77
  466.3256 48 307
  466.3286 12 77
  466.3347 24 154
  466.3377 12 77
  466.3407 12 77
  482.2971 12 77
  482.3126 12 77
  619.4126 12 77
  619.4161 12 77
  619.4231 12 77
  619.437 12 77
  619.444 12 77
  645.4234 12 77
  645.4448 24 154
  645.4484 12 77
  645.459 12 77
  645.4769 12 77
  674.4584 12 77
  674.4693 12 77
  674.4838 12 77
  679.4467 12 77
  679.4943 12 77
  688.4626 12 77
  688.492 12 77
  688.4957 12 77
  688.4994 12 77
  689.486 12 77
  689.5007 12 77
  689.5081 12 77
  689.5118 12 77
  690.4733 12 77
  690.4771 12 77
  690.4807 12 77
  690.4918 24 154
  690.4955 12 77
  690.5028 12 77
  690.5065 12 77
  690.5102 12 77
  690.525 12 77
  691.4725 12 77
  691.502 12 77
  691.5057 24 154
  691.5093 12 77
  691.5167 12 77
  691.5204 12 77
  691.5352 12 77
  691.5388 12 77
  692.4686 24 154
  692.4723 12 77
  692.476 12 77
  692.4833 12 77
  692.4871 24 154
  692.4907 12 77
  692.4981 66 423
  692.5018 24 154
  692.5055 60 384
  692.5092 48 307
  692.5129 48 307
  692.5166 68 435
  692.5203 24 154
  692.524 60 384
  692.5276 12 77
  692.535 12 77
  692.5424 12 77
  692.5461 12 77
  692.5498 12 77
  692.5535 12 77
  704.5341 12 77
  704.5415 12 77
  766.4205 12 77
  766.4788 12 77
  766.4904 12 77
  766.4943 12 77
  766.5021 36 231
  766.5099 12 77
  766.5137 64 410
  766.5176 48 307
  766.5215 112 717
  766.5254 87 557
  766.5293 134 858
  766.5331 130 832
  766.537 105 672
  766.5409 150 961
  766.5448 156 999
  766.5487 24 154
  766.5526 60 384
  766.5565 63 403
  766.5604 86 551
  766.5642 36 231
  766.5681 60 384
  766.572 24 154
  766.5759 24 154
  766.5798 24 154
//