MassBank Record: MSBNK-RIKEN_IMS-LQA00246
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
//