ACCESSION: MSBNK-RIKEN_IMS-LQA00082
RECORD_TITLE: PC(16:1/15-HEPE); 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$NAME: PC(16:1/15-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₆NO₉P
CH$EXACT_MASS: 794.066
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CC(O)\C=C\C=C/CC
CH$IUPAC: InChI=1S/C44H76NO9P/c1-6-8-10-12-13-14-15-16-17-21-24-27-31-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-32-28-25-22-19-18-20-23-26-30-34-41(46)33-29-11-9-7-2/h9,11,14-15,18,20,22,25-26,29-30,33,41-42,46H,6-8,10,12-13,16-17,19,21,23-24,27-28,31-32,34-40H2,1-5H3/b11-9-,15-14-,20-18-,25-22-,30-26-,33-29+
CH$LINK: INCHIKEY MYJZCMVCTAATMX-QEMWVIHSSA-N
CH$LINK: PUBCHEM CID:134751307

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$SPLASH: splash10-004i-0031000900-959b1477d77775434ed3
PK$NUM_PEAK: 407
PK$PEAK: m/z int. rel.int.
  78.96315 5 7
  111.0824 15 22
  163.0788 5 7
  163.1527 5 7
  168.0331 8 12
  168.0368 8 12
  168.0404 5 7
  168.0423 10 15
  168.0441 15 22
  168.0459 10 15
  168.0477 5 7
  168.0532 10 15
  175.1429 5 7
  175.1448 10 15
  175.1467 15 22
  175.1485 15 22
  175.1504 10 15
  175.1523 8 12
  175.1541 8 12
  175.1579 5 7
  175.1597 10 15
  201.1584 5 7
  201.1604 5 7
  201.1624 8 12
  201.1644 8 12
  201.1664 10 15
  201.1745 5 7
  201.1825 5 7
  203.1405 8 12
  203.1425 8 12
  203.1525 8 12
  203.1545 5 7
  205.1221 5 7
  219.125 10 15
  219.1271 23 34
  219.1292 23 34
  219.1313 23 34
  219.1334 36 54
  219.1355 41 61
  219.1375 38 57
  219.1396 31 46
  219.1417 38 57
  219.1438 36 54
  219.1459 15 22
  219.148 18 27
  219.1501 10 15
  219.1522 15 22
  219.1543 5 7
  220.1496 5 7
  221.1452 5 7
  221.1536 5 7
  221.1578 5 7
  224.0608 5 7
  224.0629 13 19
  224.065 10 15
  224.0671 20 30
  224.0692 5 7
  224.0714 5 7
  224.0735 10 15
  224.0777 10 15
  242.0762 5 7
  247.1273 5 7
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  247.1317 5 7
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  247.1406 5 7
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  247.1472 5 7
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  248.1375 13 19
  248.1398 20 30
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  252.4345 5 7
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  253.1995 18 27
  253.2018 41 61
  253.204 79 118
  253.2063 143 214
  253.2085 99 148
  253.2108 186 278
  253.213 199 297
  253.2152 217 324
  253.2175 275 411
  253.2197 199 297
  253.222 166 248
  253.2242 133 199
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  253.2287 97 145
  253.231 59 88
  253.2332 41 61
  253.2354 33 49
  253.2377 13 19
  253.2399 5 7
  253.2422 8 12
  253.2444 5 7
  253.2467 5 7
  254.2131 5 7
  254.4156 5 7
  255.1972 13 19
  255.2017 31 46
  255.2039 56 84
  255.2062 25 37
  255.2084 33 49
  255.2107 61 91
  255.2129 48 72
  255.2152 36 54
  255.2174 23 34
  255.2197 28 42
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  255.2242 20 30
  255.2265 10 15
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  273.2095 5 7
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  273.2258 5 7
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  283.2587 5 7
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  299.19 28 42
  299.1924 46 69
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  299.1997 64 96
  299.2022 69 103
  299.2046 36 54
  299.2071 38 57
  299.2095 41 61
  299.2119 23 34
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  299.2193 10 15
  299.2217 8 12
  299.2242 10 15
  299.229 8 12
  317.1834 5 7
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  317.1884 25 37
  317.1909 20 30
  317.1934 59 88
  317.196 41 61
  317.1985 71 106
  317.201 107 160
  317.2035 158 236
  317.206 115 172
  317.2085 171 255
  317.211 209 312
  317.2135 127 190
  317.2161 181 270
  317.2186 148 221
  317.2211 112 167
  317.2236 82 122
  317.2261 69 103
  317.2286 56 84
  317.2311 18 27
  317.2336 23 34
  317.2361 8 12
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  317.2563 5 7
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  331.2318 5 7
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  460.2875 13 19
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  478.2592 5 7
  478.2653 10 15
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  478.2746 25 37
  478.2777 20 30
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  478.2838 48 72
  478.2869 31 46
  478.29 59 88
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  478.2962 48 72
  478.2993 43 64
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  478.3055 33 49
  478.3085 38 57
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  478.3147 31 46
  478.3178 8 12
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  478.324 10 15
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//