MassBank Record: MSBNK-RIKEN_IMS-LQA00164
ACCESSION: MSBNK-RIKEN_IMS-LQA00164
RECORD_TITLE: PC(18:2/20-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$NAME: PC(18:2/20-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H80NO9P
CH$EXACT_MASS: 821.557067
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCO
CH$IUPAC: InChI=1S/C46H80NO9P/c1-5-6-7-8-9-10-11-12-16-19-22-25-28-31-34-37-45(49)53-42-44(43-55-57(51,52)54-41-39-47(2,3)4)56-46(50)38-35-32-29-26-23-20-17-14-13-15-18-21-24-27-30-33-36-40-48/h9-10,12-13,15-17,20-21,24,26,29,44,48H,5-8,11,14,18-19,22-23,25,27-28,30-43H2,1-4H3/b10-9-,15-13-,16-12-,20-17-,24-21-,29-26-
CH$LINK: INCHIKEY
LPWSXUXFFXPFOX-SNKIDJQPSA-N
CH$LINK: PUBCHEM
CID:134747537
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-0012000090-7f68685a419118fbe455
PK$NUM_PEAK: 160
PK$PEAK: m/z int. rel.int.
160.6457 6 28
160.6617 6 28
180.6064 6 28
180.6083 6 28
224.0586 6 28
224.0607 6 28
224.0628 6 28
224.0649 6 28
224.0775 6 28
245.2082 6 28
245.2214 6 28
245.2236 6 28
273.2209 6 28
273.2233 6 28
273.2325 6 28
275.2369 12 56
279.2138 6 28
279.2162 6 28
279.2208 12 56
279.2232 30 141
279.2255 6 28
279.2279 30 141
279.2302 35 164
279.2325 35 164
279.2349 12 56
279.2372 12 56
279.2396 12 56
279.2419 30 141
279.2443 24 113
279.2466 6 28
279.249 6 28
279.2513 6 28
279.2537 6 28
289.2152 6 28
289.2223 6 28
301.2178 6 28
301.2202 6 28
301.2251 6 28
301.2397 6 28
319.2093 18 84
319.2119 6 28
319.2143 33 155
319.2169 33 155
319.2194 34 159
319.2219 88 413
319.2244 63 295
319.2269 107 502
319.2294 87 408
319.2319 74 347
319.2344 44 206
319.2369 42 197
319.2394 38 178
319.2419 24 113
319.2444 18 84
319.2469 6 28
319.2569 6 28
391.167 6 28
391.2003 6 28
448.4313 6 28
448.4342 6 28
457.3286 6 28
457.3436 6 28
485.3141 6 28
485.3203 6 28
486.2786 6 28
486.291 6 28
486.3096 6 28
502.3937 6 28
502.4 6 28
504.2785 6 28
504.288 6 28
504.2911 6 28
504.2943 6 28
504.2974 6 28
504.3006 12 56
504.3037 18 84
504.3069 6 28
504.31 12 56
504.3132 12 56
504.3163 6 28
504.3195 12 56
504.3226 18 84
504.3258 6 28
526.2767 6 28
526.2863 6 28
526.2896 6 28
526.2992 6 28
544.2886 6 28
544.305 6 28
597.2979 6 28
597.3013 6 28
735.4138 6 28
735.4404 6 28
735.4822 6 28
742.2301 6 28
742.2607 6 28
798.4631 6 28
798.4869 6 28
798.5384 6 28
806.4449 6 28
806.4808 6 28
806.4847 6 28
806.4887 6 28
806.4927 12 56
806.4967 12 56
806.5007 43 202
806.5046 36 169
806.5086 80 375
806.5126 59 277
806.5166 82 385
806.5206 178 835
806.5246 167 783
806.5286 189 886
806.5325 179 840
806.5365 213 999
806.5405 182 854
806.5445 109 511
806.5485 147 689
806.5524 105 492
806.5565 108 507
806.5604 43 202
806.5644 37 174
806.5684 52 244
806.5724 54 253
806.5764 12 56
806.5803 12 56
806.5843 12 56
806.5883 24 113
806.6122 6 28
821.4419 6 28
821.47 6 28
821.4741 6 28
821.5223 6 28
821.5344 6 28
821.5384 6 28
878.2711 6 28
880.5045 6 28
880.517 6 28
880.5253 12 56
880.5295 6 28
880.5378 6 28
880.5419 12 56
880.5461 45 211
880.5503 34 159
880.5544 33 155
880.5586 36 169
880.5627 18 84
880.567 40 188
880.5711 18 84
880.5753 34 159
880.5794 42 197
880.5836 30 141
880.5878 18 84
880.5919 39 183
880.5961 6 28
880.6002 6 28
880.6085 6 28
880.6127 6 28
880.6169 12 56
880.6293 6 28
//