ACCESSION: MSBNK-RIKEN_IMS-LQA00331
RECORD_TITLE: PI(17:0/18-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$NAME: PI(17:0/18-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₇₉O₁₄P
CH$EXACT_MASS: 886.520747
CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CC
CH$IUPAC: InChI=1S/C46H79O14P/c1-3-5-6-7-8-9-10-11-15-18-21-24-27-30-33-39(48)57-35-38(36-58-61(55,56)60-46-44(53)42(51)41(50)43(52)45(46)54)59-40(49)34-31-28-25-22-19-16-13-12-14-17-20-23-26-29-32-37(47)4-2/h13-14,16-17,22-23,25-26,29,32,37-38,41-47,50-54H,3-12,15,18-21,24,27-28,30-31,33-36H2,1-2H3,(H,55,56)/b16-13-,17-14-,25-22-,26-23-,32-29+
CH$LINK: INCHIKEY RZLVAJRTTKYTGQ-ATNXLFELSA-N
CH$LINK: PUBCHEM CID:134765762

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$FOCUSED_ION: PRECURSOR_M/Z 885.5134677
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0010000090-b61cc4aad72a86758276
PK$NUM_PEAK: 162
PK$PEAK: m/z int. rel.int.
  215.1703 20 16
  215.1806 20 16
  215.1848 20 16
  223.0059 20 16
  240.9994 20 16
  241.0016 51 41
  241.0038 41 33
  241.006 82 66
  241.0082 71 57
  241.0104 112 90
  241.0126 92 74
  241.0148 112 90
  241.017 102 82
  241.0191 41 33
  241.0213 20 16
  241.0235 51 41
  241.0279 20 16
  241.0301 20 16
  255.1994 20 16
  255.2039 20 16
  255.2084 20 16
  255.2107 31 25
  255.2129 51 41
  255.2152 31 25
  255.2197 20 16
  255.2219 41 33
  259.0206 20 16
  259.1546 20 16
  259.1592 20 16
  259.166 20 16
  259.1683 41 33
  259.1728 61 49
  259.1842 20 16
  269.2314 31 25
  269.2337 31 25
  269.236 71 57
  269.2383 20 16
  269.2406 41 33
  269.2429 92 74
  269.2452 31 25
  269.2476 71 57
  269.2499 92 74
  269.2522 92 74
  269.2545 51 41
  269.2568 20 16
  269.2591 41 33
  269.2614 41 33
  273.2212 31 25
  299.1925 20 16
  299.1974 31 25
  299.1999 31 25
  299.2023 20 16
  299.2047 20 16
  299.2072 31 25
  299.2096 41 33
  299.2145 20 16
  315.0512 20 16
  315.0612 20 16
  317.1936 20 16
  317.1961 41 33
  317.1986 41 33
  317.2037 51 41
  317.2062 82 66
  317.2087 71 57
  317.2112 92 74
  317.2137 61 49
  317.2162 102 82
  317.2187 41 33
  317.2213 71 57
  317.2238 20 16
  317.2288 20 16
  317.2313 20 16
  405.2222 20 16
  405.2279 20 16
  405.2307 20 16
  405.2336 31 25
  405.2392 31 25
  405.2421 61 49
  405.2449 31 25
  405.2477 41 33
  405.2506 31 25
  405.2563 51 41
  453.1989 20 16
  453.2079 31 25
  567.2629 31 25
  567.2663 20 16
  567.2797 20 16
  567.2864 31 25
  567.2898 20 16
  567.2999 31 25
  567.3066 41 33
  567.31 20 16
  567.3134 51 41
  567.3167 41 33
  567.3201 20 16
  567.3234 20 16
  567.3268 20 16
  585.2819 20 16
  585.299 31 25
  585.3092 20 16
  585.316 31 25
  585.3263 41 33
  615.2407 20 16
  615.2512 20 16
  615.2546 20 16
  615.2581 20 16
  615.2861 20 16
  882.713 20 16
  882.7339 20 16
  883.4803 20 16
  885.4399 31 25
  885.4442 75 60
  885.4567 23 19
  885.4609 68 55
  885.4651 90 73
  885.4694 239 193
  885.4735 327 264
  885.4777 321 259
  885.4819 337 272
  885.4861 429 346
  885.4904 420 339
  885.4945 763 615
  885.4987 743 599
  885.5029 861 694
  885.5071 777 626
  885.5113 924 745
  885.5155 1158 934
  885.5197 1239 999
  885.5239 1157 933
  885.5281 1150 927
  885.5323 918 740
  885.5365 894 721
  885.5407 820 661
  885.5449 711 573
  885.5491 665 536
  885.5533 655 528
  885.5575 521 420
  885.5617 373 301
  885.5659 280 226
  885.5701 292 235
  885.5743 211 170
  885.5785 205 165
  885.5827 117 94
  885.5869 187 151
  885.5911 68 55
  885.5953 46 37
  885.5995 22 18
  885.6037 36 29
  885.6121 12 10
  885.7632 12 10
  886.4815 20 16
  886.4941 20 16
  886.4983 31 25
  886.5025 31 25
  886.5151 31 25
  886.5235 31 25
  886.5277 41 33
  886.5319 20 16
  886.5361 22 18
  886.5403 41 33
  886.5445 41 33
  886.5487 20 16
//