ACCESSION: MSBNK-RIKEN_IMS-LQA00163
RECORD_TITLE: PC(18:2/18-HETE); LC-ESI-QTOF; MS2
DATE: 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$NAME: PC(18:2/18-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₀NO₉P
CH$EXACT_MASS: 822.12
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC
CH$IUPAC: InChI=1S/C46H80NO9P/c1-6-8-9-10-11-12-13-14-15-19-22-25-28-31-34-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-35-32-29-26-23-20-17-16-18-21-24-27-30-33-36-43(48)7-2/h11-12,14-15,17-18,20-21,26-27,29-30,43-44,48H,6-10,13,16,19,22-25,28,31-42H2,1-5H3/b12-11-,15-14-,20-17-,21-18-,29-26-,30-27-
CH$LINK: INCHIKEY LWZHHZVLDJWBKZ-PHKACIELSA-N
CH$LINK: PUBCHEM CID:134748344

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$SPLASH: splash10-0a4i-0013000090-8d7e274fde20a8695291
PK$NUM_PEAK: 146
PK$PEAK: m/z int. rel.int.
  217.1944 10 36
  224.0768 10 36
  257.2199 10 36
  261.1679 20 72
  261.177 10 36
  261.1816 20 72
  261.1838 25 90
  261.1861 10 36
  261.1907 15 54
  261.1975 15 54
  275.239 10 36
  279.2164 10 36
  279.2187 31 111
  279.2211 36 129
  279.2234 41 147
  279.2258 51 183
  279.2281 76 273
  279.2305 87 313
  279.2328 102 367
  279.2352 61 219
  279.2376 76 273
  279.2399 87 313
  279.2423 71 255
  279.2447 36 129
  279.247 31 111
  279.2494 15 54
  301.2011 15 54
  301.2084 10 36
  301.2109 31 111
  301.2133 20 72
  301.2158 15 54
  301.2182 20 72
  301.2207 20 72
  301.228 10 36
  301.2305 10 36
  301.2329 20 72
  317.2177 10 36
  319.2036 20 72
  319.2061 25 90
  319.2086 46 165
  319.2112 56 201
  319.2137 76 273
  319.2162 102 367
  319.2187 133 478
  319.2212 102 367
  319.2238 163 586
  319.2263 189 679
  319.2288 158 568
  319.2313 97 349
  319.2338 127 456
  319.2364 127 456
  319.2389 87 313
  319.2414 66 237
  319.2439 41 147
  319.2464 51 183
  319.249 15 54
  319.2515 10 36
  319.254 10 36
  319.2565 15 54
  319.259 10 36
  320.2304 10 36
  486.3178 10 36
  504.2914 20 72
  504.2946 15 54
  504.2978 10 36
  504.301 15 54
  504.3041 15 54
  504.3105 36 129
  504.3136 15 54
  504.3168 10 36
  504.32 10 36
  504.3232 10 36
  504.3263 10 36
  504.3295 10 36
  504.3358 10 36
  504.3422 10 36
  806.4599 15 54
  806.4679 10 36
  806.4799 36 129
  806.4839 36 129
  806.488 31 111
  806.4919 130 467
  806.496 93 334
  806.5 109 392
  806.504 84 302
  806.508 104 374
  806.512 172 618
  806.516 177 636
  806.52 163 586
  806.524 257 924
  806.528 215 773
  806.532 278 999
  806.536 273 981
  806.54 269 967
  806.5441 253 909
  806.548 258 927
  806.5521 200 719
  806.5561 190 683
  806.5601 216 776
  806.5641 199 715
  806.5681 163 586
  806.5721 157 564
  806.5761 63 226
  806.5801 90 323
  806.5841 84 302
  806.5881 99 356
  806.5922 51 183
  806.5961 36 129
  806.6002 41 147
  806.6042 10 36
  806.6122 25 90
  807.5181 15 54
  807.5301 10 36
  807.5502 10 36
  807.5662 10 36
  807.5742 10 36
  821.4951 15 54
  848.4933 10 36
  880.5107 15 54
  880.5191 10 36
  880.5233 15 54
  880.5317 15 54
  880.5359 15 54
  880.54 31 111
  880.5443 15 54
  880.5484 15 54
  880.5526 10 36
  880.5568 10 36
  880.561 25 90
  880.5652 25 90
  880.5693 20 72
  880.5735 41 147
  880.5778 41 147
  880.5819 20 72
  880.5861 15 54
  880.5903 76 273
  880.5945 25 90
  880.5987 31 111
  880.6028 31 111
  880.6071 20 72
  880.6112 15 54
  880.6154 20 72
  880.6196 15 54
  880.6238 10 36
  880.628 15 54
  880.6321 10 36
//