ACCESSION: MSBNK-RIKEN_IMS-LQA00356
RECORD_TITLE: PI(18:1/12-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$NAME: PI(18:1/12-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₇H₇₉O₁₄P
CH$EXACT_MASS: 898.520747
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C47H79O14P/c1-3-5-7-9-11-12-13-14-15-16-17-18-22-26-30-34-40(49)58-36-39(37-59-62(56,57)61-47-45(54)43(52)42(51)44(53)46(47)55)60-41(50)35-31-27-23-20-19-21-25-29-33-38(48)32-28-24-10-8-6-4-2/h6,8,14-15,20-21,23-25,28-29,33,38-39,42-48,51-55H,3-5,7,9-13,16-19,22,26-27,30-32,34-37H2,1-2H3,(H,56,57)/b8-6-,15-14-,23-20-,25-21-,28-24-,33-29+
CH$LINK: INCHIKEY AIEAPOKDYBMSKE-XWDIIIDDSA-N
CH$LINK: PUBCHEM CID:134718257

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$FOCUSED_ION: PRECURSOR_M/Z 897.5134677
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0000000090-eb412b0564fe2008b713
PK$NUM_PEAK: 194
PK$PEAK: m/z int. rel.int.
  78.96542 10 13
  152.9926 10 13
  152.9943 10 13
  152.996 20 25
  179.0993 10 13
  179.1012 10 13
  179.103 10 13
  179.1049 20 25
  179.1068 15 19
  179.1087 25 31
  179.1106 10 13
  179.1125 10 13
  179.1163 15 19
  208.1115 10 13
  208.1155 10 13
  222.9891 10 13
  222.9996 10 13
  223.0017 10 13
  223.0059 20 25
  223.0101 15 19
  223.0122 10 13
  240.995 10 13
  240.9972 20 25
  240.9994 25 31
  241.0016 10 13
  241.0038 56 70
  241.006 56 70
  241.0082 41 51
  241.0104 56 70
  241.0125 61 76
  241.0147 41 51
  241.0169 56 70
  241.0191 41 51
  241.0213 36 45
  259.0229 15 19
  259.0251 15 19
  259.032 10 13
  281.2272 10 13
  281.2296 10 13
  281.2319 10 13
  281.2367 20 25
  281.239 15 19
  281.2414 36 45
  281.2438 51 64
  281.2461 51 64
  281.2485 41 51
  281.2509 87 109
  281.2532 41 51
  281.2556 61 76
  281.258 25 31
  281.2603 10 13
  281.265 20 25
  281.2698 10 13
  297.0316 10 13
  297.034 15 19
  299.19 15 19
  299.1924 10 13
  299.1997 10 13
  299.2022 10 13
  299.2095 10 13
  315.026 10 13
  317.196 10 13
  317.1985 46 58
  317.201 36 45
  317.2035 71 89
  317.206 41 51
  317.2086 71 89
  317.2111 51 64
  317.2136 61 76
  317.2161 76 95
  317.2186 41 51
  317.2211 20 25
  317.2236 51 64
  317.2261 36 45
  317.2286 36 45
  317.2312 10 13
  317.2337 20 25
  371.0637 10 13
  417.2188 10 13
  417.2245 15 19
  417.2274 10 13
  417.2303 20 25
  417.2361 10 13
  417.239 15 19
  417.2419 36 45
  417.2447 20 25
  417.2476 10 13
  417.2505 20 25
  417.2534 20 25
  417.2649 15 19
  417.2793 10 13
  453.1895 10 13
  453.1955 25 31
  453.2045 10 13
  453.2105 15 19
  453.2346 10 13
  579.255 10 13
  579.2618 15 19
  579.2686 10 13
  579.272 15 19
  579.2788 15 19
  579.2822 20 25
  579.2856 20 25
  579.2889 10 13
  579.2924 36 45
  579.2958 31 39
  579.2991 41 51
  579.3026 20 25
  579.306 25 31
  579.3093 20 25
  579.3127 25 31
  579.3162 10 13
  579.3195 10 13
  579.3229 10 13
  597.2827 10 13
  597.293 20 25
  597.2964 20 25
  597.3102 15 19
  597.324 15 19
  597.3309 15 19
  597.3412 10 13
  615.2295 10 13
  615.254 15 19
  615.2715 15 19
  706.3849 10 13
  759.4063 10 13
  759.4335 10 13
  894.7081 10 13
  894.7123 10 13
  896.2365 11 14
  897.407 10 13
  897.4281 15 19
  897.4323 10 13
  897.4365 25 31
  897.4408 41 51
  897.445 20 25
  897.4492 36 45
  897.4534 53 66
  897.4577 49 61
  897.4619 102 128
  897.4661 135 169
  897.4703 123 154
  897.4746 172 215
  897.4788 308 386
  897.483 319 399
  897.4872 306 383
  897.4915 409 512
  897.4957 514 643
  897.4999 532 666
  897.5042 620 776
  897.5084 686 859
  897.5126 713 893
  897.5168 798 999
  897.5211 782 979
  897.5253 725 908
  897.5295 687 860
  897.5338 742 929
  897.538 639 800
  897.5422 617 772
  897.5464 513 642
  897.5507 504 631
  897.5549 455 570
  897.5591 366 458
  897.5634 298 373
  897.5676 226 283
  897.5718 147 184
  897.576 107 134
  897.5803 84 105
  897.5845 50 63
  897.5887 39 49
  897.593 45 56
  897.5972 22 28
  897.6014 33 41
  897.6057 25 31
  897.6099 10 13
  897.6183 10 13
  897.6775 10 13
  897.8423 10 13
  898.4767 10 13
  898.4894 10 13
  898.4936 20 25
  898.502 15 19
  898.5063 10 13
  898.5105 20 25
  898.5189 25 31
  898.5232 10 13
  898.5274 10 13
  898.5316 31 39
  898.5359 20 25
  898.5443 10 13
  898.5486 15 19
  898.5528 31 39
  898.5655 15 19
  898.5739 10 13
//