ACCESSION: MSBNK-RIKEN_IMS-LQA00025
RECORD_TITLE: PC(15:0/12-HEPE); 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$NAME: PC(15:0/12-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₆NO₉P
CH$EXACT_MASS: 781.525767
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
//