ACCESSION: MSBNK-RIKEN_IMS-LQA00138
RECORD_TITLE: PC(18:1/17,18-EpETE); 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$NAME: PC(18:1/17,18-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₀NO₉P
CH$EXACT_MASS: 821.557067
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CC
CH$IUPAC: InChI=1S/C46H80NO9P/c1-6-8-9-10-11-12-13-14-15-18-21-24-27-30-33-36-45(48)52-40-42(41-54-57(50,51)53-39-38-47(3,4)5)55-46(49)37-34-31-28-25-22-19-16-17-20-23-26-29-32-35-44-43(7-2)56-44/h14-16,19-20,23,25,28-29,32,42-44H,6-13,17-18,21-22,24,26-27,30-31,33-41H2,1-5H3/b15-14-,19-16-,23-20-,28-25-,32-29-
CH$LINK: INCHIKEY ROFDSVFJJGEHGQ-YMHMNTAJSA-N
CH$LINK: PUBCHEM CID:134764525

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$FOCUSED_ION: PRECURSOR_M/Z 880.5709227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0a4i-0021000090-e184bb35026f60c8db3c
PK$NUM_PEAK: 178
PK$PEAK: m/z int. rel.int.
  148.4044 20 26
  215.1723 31 41
  215.1744 20 26
  215.1764 41 54
  215.1785 61 80
  215.1806 31 41
  215.1847 20 26
  219.1854 20 26
  224.069 20 26
  255.1992 20 26
  255.2037 31 41
  255.2059 41 54
  255.2082 31 41
  255.2104 31 41
  255.2127 41 54
  255.215 41 54
  255.2195 20 26
  255.2217 41 54
  259.1589 31 41
  259.1612 31 41
  259.1635 41 54
  259.1658 31 41
  259.168 20 26
  259.1703 41 54
  259.1726 61 80
  259.1771 31 41
  259.1794 31 41
  259.1839 20 26
  261.189 20 26
  273.2092 20 26
  273.2139 20 26
  273.2279 20 26
  279.2382 21 28
  281.2222 20 26
  281.227 20 26
  281.2341 51 67
  281.2364 82 108
  281.2388 133 175
  281.2411 92 121
  281.2435 236 310
  281.2459 216 284
  281.2483 235 308
  281.2506 236 310
  281.253 266 349
  281.2554 154 202
  281.2577 153 201
  281.2601 133 175
  281.2625 144 189
  281.2648 41 54
  299.1873 41 54
  299.1897 20 26
  299.1921 31 41
  299.1946 20 26
  299.1971 61 80
  299.1995 31 41
  299.2043 20 26
  299.2068 71 93
  299.2092 61 80
  317.1831 20 26
  317.1856 41 54
  317.1881 20 26
  317.1931 61 80
  317.1957 61 80
  317.1982 71 93
  317.2007 112 147
  317.2032 82 108
  317.2057 153 201
  317.2082 214 281
  317.2108 255 335
  317.2133 224 294
  317.2158 265 348
  317.2183 245 322
  317.2208 163 214
  317.2233 92 121
  317.2258 20 26
  317.2283 71 93
  317.2308 41 54
  317.2359 20 26
  318.2142 20 26
  417.2384 20 26
  488.2992 20 26
  488.3054 20 26
  488.3148 31 41
  506.2932 20 26
  506.2995 31 41
  506.3027 20 26
  506.3058 51 67
  506.309 31 41
  506.3122 41 54
  506.3154 20 26
  506.3185 31 41
  506.3217 61 80
  506.3249 31 41
  506.3281 71 93
  506.3312 31 41
  506.3344 61 80
  506.3376 61 80
  506.3408 31 41
  506.344 31 41
  506.3471 20 26
  506.3503 20 26
  782.491 20 26
  783.4821 21 28
  804.0375 21 28
  806.4638 31 41
  806.4678 31 41
  806.4719 42 55
  806.4758 62 81
  806.4799 62 81
  806.4839 42 55
  806.4879 43 56
  806.4919 98 129
  806.4959 130 171
  806.4999 109 143
  806.5039 265 348
  806.5079 234 307
  806.5119 467 613
  806.5159 570 748
  806.52 402 528
  806.5239 500 656
  806.528 618 811
  806.5319 662 869
  806.5359 625 820
  806.54 648 851
  806.5439 761 999
  806.548 759 996
  806.552 714 937
  806.556 491 645
  806.56 480 630
  806.564 389 511
  806.568 347 456
  806.572 243 319
  806.576 313 411
  806.58 168 221
  806.584 67 88
  806.5881 111 146
  806.592 77 101
  806.5961 77 101
  806.6001 21 28
  806.6041 44 58
  806.6081 11 14
  806.6121 22 29
  806.6321 25 33
  807.522 31 41
  807.526 11 14
  807.5421 31 41
  807.5581 20 26
  821.4869 20 26
  821.5193 20 26
  821.5273 20 26
  880.4728 20 26
  880.4771 20 26
  880.5063 41 54
  880.5106 20 26
  880.5189 51 67
  880.5231 20 26
  880.5273 31 41
  880.5356 20 26
  880.5399 31 41
  880.5482 82 108
  880.5524 51 67
  880.5566 41 54
  880.5608 51 67
  880.5649 82 108
  880.5692 71 93
  880.5733 112 147
  880.5775 41 54
  880.5817 41 54
  880.5859 41 54
  880.5901 61 80
  880.5943 92 121
  880.5984 41 54
  880.6027 51 67
  880.6068 20 26
  880.611 51 67
  880.6152 20 26
  880.6194 31 41
  880.6277 20 26
//