ACCESSION: MSBNK-RIKEN_IMS-LQA00136
RECORD_TITLE: PC(18:1/15-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$NAME: PC(18:1/15-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₀NO₉P
CH$EXACT_MASS: 821.557067
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CC(O)\C=C\C=C/CC
CH$IUPAC: InChI=1S/C46H80NO9P/c1-6-8-10-12-13-14-15-16-17-18-19-23-26-29-33-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-34-30-27-24-21-20-22-25-28-32-36-43(48)35-31-11-9-7-2/h9,11,16-17,20,22,24,27-28,31-32,35,43-44,48H,6-8,10,12-15,18-19,21,23,25-26,29-30,33-34,36-42H2,1-5H3/b11-9-,17-16-,22-20-,27-24-,32-28-,35-31+
CH$LINK: INCHIKEY RDNRVSDISRUMOE-IFGSGZQVSA-N
CH$LINK: PUBCHEM CID:134763312

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$SPLASH: splash10-0a4i-0021000090-3c1d0d0c682e84a41d1c
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
  175.143 20 44
  219.1293 31 69
  219.1335 41 91
  219.1355 31 69
  219.1376 31 69
  219.1397 41 91
  219.1418 61 136
  219.1439 20 44
  224.0651 31 69
  248.1354 20 44
  248.1398 20 44
  255.1927 20 44
  255.2085 51 113
  255.2108 20 44
  255.2153 41 91
  255.2175 20 44
  255.2198 20 44
  281.2368 71 158
  281.2391 61 136
  281.2415 71 158
  281.2439 92 205
  281.2462 112 249
  281.2486 82 182
  281.2509 122 271
  281.2533 102 227
  281.2557 102 227
  281.2581 61 136
  281.2604 41 91
  281.2628 31 69
  281.2699 31 69
  299.1876 20 44
  299.1949 20 44
  299.1974 61 136
  299.212 20 44
  317.1985 31 69
  317.201 71 158
  317.2036 41 91
  317.2061 92 205
  317.2086 71 158
  317.2111 92 205
  317.2136 122 271
  317.2161 122 271
  317.2186 102 227
  317.2212 51 113
  317.2237 51 113
  317.2262 71 158
  317.2362 20 44
  317.2463 20 44
  435.2491 20 44
  506.2904 20 44
  506.3222 31 69
  506.3254 41 91
  506.3286 51 113
  506.3349 20 44
  506.3381 61 136
  506.3412 31 69
  506.3571 20 44
  597.2718 20 44
  700.9608 20 44
  700.9869 20 44
  735.4551 31 69
  735.501 20 44
  773.0164 20 44
  773.0399 20 44
  785.7631 21 47
  806.4644 20 44
  806.4764 20 44
  806.4805 51 113
  806.4845 41 91
  806.4885 62 138
  806.4925 135 300
  806.4965 52 116
  806.5005 42 93
  806.5045 158 352
  806.5085 115 256
  806.5125 233 518
  806.5165 159 354
  806.5205 319 710
  806.5245 203 452
  806.5286 374 832
  806.5325 364 810
  806.5366 449 999
  806.5406 343 763
  806.5446 440 979
  806.5486 366 814
  806.5526 355 790
  806.5566 290 645
  806.5606 301 670
  806.5646 290 645
  806.5686 257 572
  806.5726 172 383
  806.5767 107 238
  806.5806 171 380
  806.5847 43 96
  806.5886 22 49
  806.5927 43 96
  806.5967 52 116
  806.6006 65 145
  806.6047 52 116
  806.6167 20 44
  806.7089 11 24
  806.8452 20 44
  821.4997 20 44
  880.5153 20 44
  880.5279 31 69
  880.5363 20 44
  880.5405 31 69
  880.5447 61 136
  880.5488 41 91
  880.553 71 158
  880.5572 20 44
  880.5614 20 44
  880.5656 51 113
  880.574 41 91
  880.5781 61 136
  880.5823 31 69
  880.5865 71 158
  880.5907 20 44
  880.5991 41 91
  880.6033 41 91
  880.6116 20 44
  880.62 20 44
  880.6284 20 44
  880.6368 20 44
//