MassBank Record: MSBNK-RIKEN_IMS-LQA00025
ACCESSION: MSBNK-RIKEN_IMS-LQA00025
RECORD_TITLE: PC(15:0/12-HEPE); 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$NAME: PC(15:0/12-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C43H76NO9P
CH$EXACT_MASS: 782.055
CH$SMILES: CCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H76NO9P/c1-6-8-10-12-14-15-16-17-18-22-26-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44(3,4)5)53-43(47)35-31-27-23-20-19-21-25-29-33-40(45)32-28-24-13-11-9-7-2/h9,11,20-21,23-25,28-29,33,40-41,45H,6-8,10,12-19,22,26-27,30-32,34-39H2,1-5H3/b11-9-,23-20-,25-21-,28-24-,33-29+
CH$LINK: INCHIKEY
RZTXLHPXZFPKGC-FONXNEAVSA-N
CH$LINK: PUBCHEM
CID:134765795
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 840.5396225
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-014i-0011000900-fe4f8b54e85d80f75482
PK$NUM_PEAK: 133
PK$PEAK: m/z int. rel.int.
93.07526 10 28
109.1001 10 28
168.0368 10 28
168.0387 10 28
179.0957 10 28
179.1014 10 28
179.1033 15 42
179.1052 15 42
179.1071 20 56
179.1108 15 42
208.1096 10 28
208.1178 10 28
224.0672 10 28
224.0735 20 56
241.2011 15 42
241.2033 31 87
241.2055 36 101
241.2077 51 143
241.2099 41 115
241.2121 102 286
241.2143 76 213
241.2165 97 272
241.2187 61 171
241.2209 71 199
241.2231 51 143
241.2253 41 115
241.2274 41 115
241.2296 15 42
255.1995 10 28
255.2153 10 28
255.2175 10 28
255.2221 15 42
299.1901 15 42
299.1999 10 28
299.2047 20 56
299.2072 36 101
299.2121 10 28
317.1936 15 42
317.1961 10 28
317.1986 31 87
317.2011 87 244
317.2036 61 171
317.2061 71 199
317.2086 56 157
317.2112 87 244
317.2137 97 272
317.2162 133 373
317.2187 66 185
317.2212 36 101
317.2237 15 42
317.2262 61 171
317.2287 10 28
317.2313 10 28
317.2338 20 56
317.2413 10 28
331.214 10 28
377.207 10 28
377.2097 10 28
466.2735 10 28
466.2796 10 28
466.2827 31 87
466.2857 15 42
466.2888 15 42
466.2918 10 28
466.2979 56 157
466.304 15 42
466.3101 15 42
466.3284 10 28
695.3986 10 28
695.4059 10 28
695.4432 10 28
695.4655 10 28
721.4567 10 28
764.1099 10 28
764.1177 10 28
765.6279 10 28
766.4285 20 56
766.4363 10 28
766.448 21 59
766.4519 10 28
766.4558 77 216
766.4597 67 188
766.4636 103 289
766.4675 68 191
766.4714 104 292
766.4753 115 323
766.4792 178 500
766.4832 209 586
766.4871 172 483
766.491 183 514
766.4949 236 662
766.4988 356 999
766.5027 325 912
766.5066 295 828
766.5105 353 991
766.5144 216 606
766.5183 210 589
766.5222 200 561
766.5261 210 589
766.53 179 502
766.5339 146 410
766.5378 120 337
766.5417 78 219
766.5457 83 233
766.5496 36 101
766.5535 41 115
766.5613 15 42
766.5652 10 28
766.573 10 28
766.5808 10 28
767.5148 10 28
767.5187 15 42
780.4803 10 28
780.5158 10 28
780.5197 10 28
780.5789 10 28
781.4858 10 28
781.4897 10 28
781.4976 10 28
840.5026 10 28
840.5067 10 28
840.519 15 42
840.5231 15 42
840.5353 10 28
840.5394 31 87
840.5476 25 70
840.5517 25 70
840.5558 10 28
840.5599 25 70
840.564 15 42
840.5722 15 42
840.5763 15 42
840.5886 15 42
//