ACCESSION: MSBNK-RIKEN_IMS-LQA00112
RECORD_TITLE: PC(17:1/20-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$NAME: PC(17:1/20-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₅H₈₀NO₉P
CH$EXACT_MASS: 809.557067
CH$SMILES: CCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCO
CH$IUPAC: InChI=1S/C45H80NO9P/c1-5-6-7-8-9-10-11-12-18-21-24-27-30-33-36-44(48)52-41-43(42-54-56(50,51)53-40-38-46(2,3)4)55-45(49)37-34-31-28-25-22-19-16-14-13-15-17-20-23-26-29-32-35-39-47/h11-13,15-16,19-20,23,25,28,43,47H,5-10,14,17-18,21-22,24,26-27,29-42H2,1-4H3/b12-11-,15-13-,19-16-,23-20-,28-25-
CH$LINK: INCHIKEY SXAHTEYVKGNTLV-HQFQIWHVSA-N
CH$LINK: PUBCHEM CID:134768409

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$FOCUSED_ION: PRECURSOR_M/Z 868.5709227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-014i-0179100200-1a7102728af563ec7ac5
PK$NUM_PEAK: 209
PK$PEAK: m/z int. rel.int.
  78.95328 6 40
  78.95951 6 40
  78.9645 6 40
  87.00628 6 40
  87.00758 6 40
  87.00889 6 40
  97.8938 6 40
  97.89658 6 40
  161.0401 6 40
  161.0436 6 40
  163.0719 6 40
  163.0737 6 40
  168.0399 6 40
  168.0435 6 40
  168.0453 30 202
  168.0472 6 40
  168.049 6 40
  168.0544 6 40
  170.0421 6 40
  170.0476 6 40
  170.0512 6 40
  177.091 6 40
  177.1003 6 40
  181.1209 6 40
  181.1567 6 40
  191.1699 6 40
  191.1777 6 40
  192.2399 6 40
  192.2516 6 40
  224.0583 6 40
  224.0604 6 40
  224.0667 12 81
  224.0709 12 81
  245.1552 6 40
  245.1925 6 40
  245.2233 6 40
  245.2255 12 81
  245.2277 6 40
  245.2299 18 122
  245.2321 6 40
  245.2343 6 40
  253.2116 12 81
  253.2138 18 122
  253.2183 6 40
  253.2228 6 40
  253.225 6 40
  255.2242 6 40
  255.2332 6 40
  267.2195 32 216
  267.2218 30 202
  267.2241 36 243
  267.2264 68 459
  267.2287 44 297
  267.231 143 965
  267.2332 79 533
  267.2355 76 513
  267.2378 39 263
  267.2401 24 162
  267.2424 6 40
  267.2447 6 40
  267.247 18 122
  267.2493 18 122
  267.2516 12 81
  267.2608 6 40
  273.1999 6 40
  273.2115 6 40
  273.2184 18 122
  273.2207 6 40
  273.2231 6 40
  273.2254 6 40
  273.23 6 40
  275.2204 6 40
  275.2274 6 40
  275.2321 18 122
  275.2344 6 40
  275.2367 12 81
  275.239 6 40
  275.2414 12 81
  275.2437 6 40
  275.246 6 40
  275.2484 12 81
  281.2351 6 40
  281.2421 6 40
  281.2492 12 81
  283.2497 6 40
  283.2568 6 40
  283.2591 6 40
  283.2639 6 40
  283.2709 6 40
  283.278 6 40
  289.2102 6 40
  289.215 6 40
  289.2174 12 81
  289.2245 6 40
  289.2317 6 40
  290.0743 6 40
  290.0791 6 40
  290.0815 6 40
  290.0839 12 81
  290.091 6 40
  290.0982 6 40
  291.0856 6 40
  291.088 6 40
  291.0928 6 40
  301.1909 6 40
  301.2055 12 81
  301.2079 18 122
  301.2104 6 40
  301.2128 6 40
  301.2152 24 162
  301.2177 30 202
  301.225 12 81
  301.2274 6 40
  305.2132 12 81
  317.2077 6 40
  317.2102 6 40
  317.2252 6 40
  317.2352 6 40
  319.2017 6 40
  319.2067 6 40
  319.2092 18 122
  319.2117 30 202
  319.2143 35 236
  319.2167 99 668
  319.2193 67 452
  319.2218 100 675
  319.2243 136 918
  319.2268 148 999
  319.2293 108 729
  319.2318 77 520
  319.2343 78 526
  319.2368 38 256
  319.2393 32 216
  319.2418 50 338
  319.2443 24 162
  319.2468 18 122
  319.2969 6 40
  319.3471 6 40
  319.3571 6 40
  321.9842 6 40
  321.9867 6 40
  343.2298 6 40
  343.2324 6 40
  347.2378 6 40
  347.2404 6 40
  347.2456 6 40
  347.2482 6 40
  347.2534 6 40
  347.256 6 40
  347.2587 18 122
  347.2613 6 40
  347.2744 6 40
  348.2552 6 40
  348.2604 6 40
  417.2353 12 81
  417.2381 6 40
  419.2574 12 81
  419.2632 6 40
  419.2661 6 40
  419.2747 6 40
  438.1319 6 40
  438.1436 6 40
  438.1554 6 40
  492.2946 12 81
  492.2977 18 122
  492.3008 6 40
  492.3039 12 81
  492.307 12 81
  492.3102 18 122
  492.3133 12 81
  492.3195 12 81
  492.3226 6 40
  492.3257 6 40
  492.3537 6 40
  526.2902 6 40
  526.303 6 40
  534.4718 6 40
  534.488 6 40
  544.309 6 40
  544.3122 6 40
  674.2298 6 40
  674.2407 6 40
  674.2589 6 40
  794.4907 6 40
  794.4947 6 40
  794.4987 6 40
  794.5105 18 122
  794.5145 18 122
  794.5184 24 162
  794.5223 12 81
  794.5263 42 284
  794.5303 6 40
  794.5342 30 202
  794.5381 18 122
  794.5421 24 162
  794.5461 30 202
  794.55 6 40
  794.554 18 122
  794.5579 6 40
  794.5619 6 40
  794.5659 12 81
  794.5698 6 40
  794.5737 6 40
  794.5856 6 40
  808.5151 6 40
  808.535 6 40
  808.5629 6 40
  835.2894 6 40
  835.3137 6 40
//