ACCESSION: MSBNK-RIKEN_IMS-LQA00092
RECORD_TITLE: PC(16:1/5-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$NAME: PC(16:1/5-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₆NO₉P
CH$EXACT_MASS: 793.525767
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H76NO9P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-33-41(46)34-32-36-44(48)54-42(40-53-55(49,50)52-38-37-45(3,4)5)39-51-43(47)35-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,26,28,30,33,41-42,46H,6-7,9,11-13,15,18,21,23-25,27,29,31-32,34-40H2,1-5H3/b10-8-,16-14-,19-17-,22-20-,28-26-,33-30+
CH$LINK: INCHIKEY OZDMNJJOFAPKEC-PWNFXWHOSA-N
CH$LINK: PUBCHEM CID:134757018

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$SPLASH: splash10-004i-0031000910-d5d3806eca4d21c2c86d
PK$NUM_PEAK: 193
PK$PEAK: m/z int. rel.int.
  115.0354 10 35
  115.0369 7 25
  115.0384 20 71
  115.0399 10 35
  115.0414 7 25
  115.0429 17 60
  115.0444 10 35
  115.046 7 25
  115.049 7 25
  115.0505 10 35
  115.0565 7 25
  121.1124 7 25
  168.0367 7 25
  181.0819 7 25
  201.1585 17 60
  201.1605 10 35
  201.1645 7 25
  201.1665 17 60
  224.0566 7 25
  224.0651 7 25
  224.0672 7 25
  224.0714 14 50
  224.0756 7 25
  242.0784 7 25
  252.4279 7 25
  252.4324 7 25
  253.1951 7 25
  253.1996 14 50
  253.2019 27 96
  253.2041 51 181
  253.2064 44 156
  253.2086 58 205
  253.2108 85 301
  253.2131 82 290
  253.2153 75 266
  253.2176 116 411
  253.2198 99 351
  253.2221 88 312
  253.2243 85 301
  253.2266 58 205
  253.2288 20 71
  253.2311 24 85
  253.2333 17 60
  253.2355 7 25
  253.2378 7 25
  254.2312 7 25
  255.1927 10 35
  255.1995 7 25
  255.204 7 25
  255.2063 27 96
  255.2085 20 71
  255.2108 31 110
  255.213 24 85
  255.2175 10 35
  255.2198 24 85
  255.2243 14 50
  255.2266 17 60
  255.2288 7 25
  255.2333 7 25
  299.1828 7 25
  299.1853 7 25
  299.1877 34 120
  299.1902 20 71
  299.1926 14 50
  299.195 7 25
  299.1975 44 156
  299.1999 31 110
  299.2024 34 120
  299.2048 27 96
  299.2072 24 85
  299.2097 27 96
  299.2121 20 71
  299.2146 10 35
  299.2268 10 35
  299.2317 7 25
  317.1811 7 25
  317.1911 7 25
  317.1936 10 35
  317.1961 17 60
  317.1987 37 131
  317.2012 17 60
  317.2037 51 181
  317.2062 44 156
  317.2087 41 145
  317.2112 51 181
  317.2137 68 241
  317.2162 58 205
  317.2188 31 110
  317.2213 24 85
  317.2238 17 60
  317.2263 14 50
  317.2288 17 60
  317.2314 7 25
  460.2729 7 25
  460.282 7 25
  478.2535 7 25
  478.2658 7 25
  478.2689 14 50
  478.272 7 25
  478.2751 14 50
  478.2782 10 35
  478.2813 31 110
  478.2844 24 85
  478.2874 27 96
  478.2905 14 50
  478.2936 20 71
  478.2967 31 110
  478.2998 27 96
  478.3029 41 145
  478.3059 34 120
  478.3091 31 110
  478.3121 14 50
  478.3152 20 71
  478.3183 7 25
  478.3214 14 50
  542.299 7 25
  707.4355 7 25
  707.4393 7 25
  765.5155 7 25
  776.0726 7 25
  776.104 7 25
  778.4367 10 35
  778.4446 20 71
  778.4485 17 60
  778.4525 17 60
  778.4564 51 181
  778.4603 100 354
  778.4642 114 404
  778.4682 73 259
  778.4721 96 340
  778.4761 90 319
  778.48 142 503
  778.4839 152 538
  778.4879 170 602
  778.4918 230 815
  778.4957 241 854
  778.4997 216 765
  778.5036 282 999
  778.5076 276 978
  778.5115 272 964
  778.5154 265 939
  778.5193 209 740
  778.5233 157 556
  778.5272 192 680
  778.5312 146 517
  778.5351 149 528
  778.5391 130 461
  778.543 103 365
  778.5469 65 230
  778.5508 51 181
  778.5548 51 181
  778.5587 34 120
  778.5627 17 60
  778.5666 14 50
  778.5706 14 50
  778.5784 17 60
  779.5157 7 25
  779.5197 10 35
  779.5275 7 25
  792.5302 7 25
  792.5381 7 25
  793.4401 7 25
  793.456 7 25
  793.4918 7 25
  852.4617 14 50
  852.4741 10 35
  852.4865 7 25
  852.4906 14 50
  852.4988 10 35
  852.5029 10 35
  852.5071 17 60
  852.5112 24 85
  852.5153 7 25
  852.5194 27 96
  852.5236 20 71
  852.5276 44 156
  852.5318 37 131
  852.5359 27 96
  852.54 27 96
  852.5441 31 110
  852.5483 20 71
  852.5524 27 96
  852.5565 24 85
  852.5606 31 110
  852.5648 24 85
  852.5688 10 35
  852.573 7 25
  852.5771 10 35
  852.5812 20 71
  852.5853 17 60
  852.5936 14 50
  852.606 7 25
  852.6224 7 25
//