MassBank Record: MSBNK-RIKEN_IMS-LQA00122
ACCESSION: MSBNK-RIKEN_IMS-LQA00122
RECORD_TITLE: PC(18:0e/14,15-EET); 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$NAME: PC(18:0e/14,15-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H86NO8P
CH$EXACT_MASS: 811.609102
CH$SMILES: CCCCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1CCCCC
CH$IUPAC: InChI=1S/C46H86NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-21-24-27-30-34-39-51-41-43(42-53-56(49,50)52-40-38-47(3,4)5)54-46(48)37-33-29-26-23-20-19-22-25-28-32-36-45-44(55-45)35-31-9-7-2/h19,22-23,26,28,32,43-45H,6-18,20-21,24-25,27,29-31,33-42H2,1-5H3/b22-19-,26-23-,32-28-
CH$LINK: INCHIKEY
ZTQBPUQSIUDWFE-XLYAOIRQSA-N
CH$LINK: PUBCHEM
CID:134785487
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 870.6229582
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-0002-0002000920-c71254be4121b76efbac
PK$NUM_PEAK: 136
PK$PEAK: m/z int. rel.int.
141.0155 20 63
141.0172 20 63
219.1339 20 63
219.136 20 63
219.138 41 129
219.1401 31 98
219.1422 41 129
219.1485 20 63
241.0065 20 63
241.0087 20 63
257.2212 31 98
257.2235 20 63
257.2348 31 98
283.2734 20 63
301.1999 20 63
301.2048 20 63
301.2072 20 63
301.2097 61 192
301.2146 20 63
301.2195 41 129
301.2244 20 63
301.2268 20 63
301.2318 20 63
301.2366 20 63
305.2416 20 63
319.2124 51 161
319.2149 41 129
319.2174 71 224
319.22 102 321
319.2225 51 161
319.225 133 419
319.2275 82 258
319.23 112 353
319.2326 112 353
319.2351 61 192
319.2376 71 224
319.2401 31 98
319.2426 41 129
319.2452 20 63
403.2561 31 98
403.2731 20 63
476.3512 41 129
494.3326 20 63
494.3452 41 129
494.3515 41 129
494.3546 20 63
494.3578 20 63
494.3609 61 192
494.364 31 98
494.3672 51 161
494.3703 51 161
494.3734 51 161
494.3766 41 129
494.3797 31 98
557.3083 21 66
712.4984 21 66
741.5475 21 66
763.5399 21 66
796.5375 20 63
796.5415 82 258
796.5455 103 325
796.5495 83 262
796.5535 146 460
796.5574 136 429
796.5615 241 759
796.5654 179 564
796.5694 199 627
796.5734 253 797
796.5774 284 895
796.5814 285 898
796.5853 296 933
796.5893 275 867
796.5933 243 766
796.5973 317 999
796.6013 191 602
796.6052 275 867
796.6093 233 734
796.6132 244 769
796.6172 233 734
796.6212 127 400
796.6252 105 331
796.6292 104 328
796.6331 127 400
796.6371 52 164
796.6411 42 132
796.6451 31 98
796.657 31 98
797.5892 20 63
797.629 20 63
870.5242 20 63
870.5283 20 63
870.5325 31 98
870.5408 51 161
870.5491 20 63
870.5533 20 63
870.5575 31 98
870.5616 31 98
870.5658 31 98
870.5699 20 63
870.5742 41 129
870.5783 20 63
870.5825 20 63
870.5866 31 98
870.5908 31 98
870.5991 20 63
870.6033 31 98
870.6116 31 98
870.6199 51 161
870.6241 20 63
870.6282 51 161
870.6324 20 63
870.6366 61 192
870.6407 20 63
870.6449 31 98
870.6699 31 98
870.674 41 129
870.6824 20 63
871.5236 20 63
871.5319 20 63
871.5361 31 98
871.5486 31 98
871.5527 31 98
871.5569 61 192
871.5611 20 63
871.5652 20 63
871.5694 51 161
871.5735 51 161
871.5778 20 63
871.5819 20 63
871.5861 61 192
871.5902 61 192
871.5944 20 63
871.5986 41 129
871.6027 20 63
871.611 20 63
871.6152 20 63
//