ACCESSION: MSBNK-RIKEN_IMS-LQA00380
RECORD_TITLE: PS(18:0/18-HETE); 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$NAME: PS(18:0/18-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₈NO₁₁P
CH$EXACT_MASS: 827.531247
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC
CH$IUPAC: InChI=1S/C44H78NO11P/c1-3-5-6-7-8-9-10-11-12-16-19-22-25-28-31-34-42(47)53-36-40(37-54-57(51,52)55-38-41(45)44(49)50)56-43(48)35-32-29-26-23-20-17-14-13-15-18-21-24-27-30-33-39(46)4-2/h14-15,17-18,23-24,26-27,39-41,46H,3-13,16,19-22,25,28-38,45H2,1-2H3,(H,49,50)(H,51,52)/b17-14-,18-15-,26-23-,27-24-
CH$LINK: INCHIKEY BJOZIRUAPXXXAL-ULZSGHTGSA-N
CH$LINK: PUBCHEM CID:134721175

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$FOCUSED_ION: PRECURSOR_M/Z 826.5239728
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-1392300100-cc543da1d8065f9c3bad
PK$NUM_PEAK: 174
PK$PEAK: m/z int. rel.int.
  78.95059 12 23
  78.95184 24 45
  78.95308 24 45
  78.95433 60 113
  78.95557 60 113
  78.95682 72 136
  78.95807 24 45
  78.95931 78 147
  78.96056 36 68
  78.9618 69 130
  78.96305 24 45
  78.96554 12 23
  96.96036 12 23
  96.96588 12 23
  96.96864 36 68
  96.9714 12 23
  150.9814 24 45
  150.9831 12 23
  152.9819 36 68
  152.9836 24 45
  152.9853 24 45
  152.9871 60 113
  152.9888 80 151
  152.9905 122 230
  152.9923 127 239
  152.994 111 209
  152.9957 163 307
  152.9975 175 330
  152.9992 84 158
  153.0009 125 236
  153.0027 60 113
  153.0044 36 68
  153.0062 24 45
  153.0079 12 23
  153.0096 24 45
  153.0131 12 23
  170.9987 12 23
  171.0024 12 23
  171.0061 12 23
  177.6968 12 23
  177.7061 12 23
  195.38 12 23
  195.384 12 23
  217.1862 12 23
  217.1903 12 23
  217.2006 12 23
  217.213 12 23
  255.2062 12 23
  255.2309 12 23
  261.1692 12 23
  261.176 12 23
  261.1851 24 45
  261.1873 12 23
  261.1896 12 23
  261.1919 24 45
  282.3696 12 23
  282.3814 12 23
  283.2447 59 111
  283.247 88 166
  283.2494 105 198
  283.2517 105 198
  283.2541 155 292
  283.2565 260 490
  283.2588 358 675
  283.2612 345 650
  283.2635 530 999
  283.2659 472 890
  283.2683 372 701
  283.2706 261 492
  283.273 176 332
  283.2754 281 530
  283.2777 67 126
  283.2801 96 181
  283.2824 47 89
  283.2872 24 45
  283.2943 12 23
  288.1947 12 23
  288.2399 12 23
  301.205 12 23
  301.2099 24 45
  301.2123 12 23
  301.2148 12 23
  301.2172 60 113
  301.2196 12 23
  301.2221 24 45
  301.2245 12 23
  301.2343 12 23
  319.2061 12 23
  319.2086 12 23
  319.2111 24 45
  319.2136 24 45
  319.2161 24 45
  319.2186 36 68
  319.2211 94 177
  319.2236 76 143
  319.2261 77 145
  319.2286 101 190
  319.2312 67 126
  319.2337 67 126
  319.2362 36 68
  319.2387 24 45
  319.2412 12 23
  319.2437 12 23
  319.2462 12 23
  319.2537 12 23
  419.2242 12 23
  419.2357 36 68
  419.2414 69 130
  419.2443 73 138
  419.2472 67 126
  419.2501 75 141
  419.2529 36 68
  419.2558 85 160
  419.2587 70 132
  419.2615 24 45
  419.2644 101 190
  419.2673 24 45
  419.2701 36 68
  419.273 24 45
  419.2788 12 23
  419.2816 12 23
  419.2931 12 23
  437.244 12 23
  437.2469 12 23
  437.2498 24 45
  437.2527 48 90
  437.2557 36 68
  437.2586 60 113
  437.2615 24 45
  437.2645 36 68
  437.2674 48 90
  437.2704 24 45
  437.2733 36 68
  437.2762 36 68
  437.2909 12 23
  455.2089 36 68
  455.2149 24 45
  455.2179 36 68
  455.2208 24 45
  455.2238 36 68
  455.2328 24 45
  455.2448 24 45
  455.2597 12 23
  473.2242 12 23
  473.2273 12 23
  473.2334 24 45
  473.2395 12 23
  539.9464 24 45
  739.4471 12 23
  739.4509 12 23
  739.4586 12 23
  739.4662 12 23
  739.47 24 45
  739.4738 12 23
  739.4777 12 23
  739.4814 12 23
  739.4853 60 113
  739.4891 48 90
  739.4929 70 132
  739.4967 48 90
  739.5005 66 124
  739.5043 36 68
  739.5082 36 68
  739.5158 24 45
  739.5196 12 23
  739.5234 12 23
  739.5349 12 23
  739.5539 12 23
  826.502 12 23
  826.506 12 23
  826.5181 12 23
  826.5222 12 23
  826.5303 12 23
  826.5544 12 23
//