MassBank Record: MSBNK-RIKEN_IMS-LQA00126
ACCESSION: MSBNK-RIKEN_IMS-LQA00126
RECORD_TITLE: PC(18:0e/8-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$NAME: PC(18:0e/8-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H86NO8P
CH$EXACT_MASS: 812.169
CH$SMILES: CCCCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC(O)\C=C/C=C\C\C=C/CCCCC
CH$IUPAC: InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-31-35-40-52-42-45(43-54-56(50,51)53-41-39-47(3,4)5)55-46(49)38-34-30-29-33-37-44(48)36-32-28-26-24-17-15-13-11-9-7-2/h15,17,26,28-29,32-33,36,44-45,48H,6-14,16,18-25,27,30-31,34-35,37-43H2,1-5H3/b17-15-,28-26-,33-29-,36-32-
CH$LINK: INCHIKEY
IKLRUJXLKYUZNZ-LSJYJNJWSA-N
CH$LINK: PUBCHEM
CID:134738338
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: splash10-0002-0002000920-8929bf50e46535c18d83
PK$NUM_PEAK: 180
PK$PEAK: m/z int. rel.int.
155.0612 31 45
155.0665 31 45
155.0682 20 29
155.07 31 45
155.0717 41 59
155.0752 51 73
163.1568 20 29
203.1754 20 29
241.0048 20 29
257.2151 20 29
257.2218 20 29
257.2263 61 88
257.2309 41 59
275.2411 20 29
301.1985 20 29
301.2009 31 45
301.2034 20 29
301.2058 71 102
301.2083 31 45
301.2107 41 59
301.2132 82 118
301.2156 92 132
301.218 82 118
301.2205 133 191
301.223 41 59
301.2254 61 88
301.2278 31 45
301.2303 31 45
301.2328 31 45
319.2035 20 29
319.206 20 29
319.2085 31 45
319.211 31 45
319.2136 61 88
319.2161 82 118
319.2186 82 118
319.2211 173 249
319.2236 163 235
319.2262 82 118
319.2287 102 147
319.2312 214 308
319.2337 194 279
319.2362 112 161
319.2388 61 88
319.2413 61 88
319.2438 20 29
319.2463 31 45
405.2751 20 29
405.2779 20 29
476.3415 41 59
476.3477 20 29
476.3508 31 45
476.3539 20 29
476.36 51 73
476.3631 20 29
494.3386 41 59
494.3449 31 45
494.348 31 45
494.3512 51 73
494.3543 82 118
494.3606 61 88
494.3637 133 191
494.3669 92 132
494.37 92 132
494.3731 102 147
494.3763 82 118
494.3794 31 45
494.3825 51 73
494.3857 51 73
725.4841 20 29
725.4955 31 45
725.5183 31 45
725.5297 20 29
795.9742 21 30
796.4998 31 45
796.5117 31 45
796.5197 21 30
796.5236 82 118
796.5316 114 164
796.5356 83 119
796.5396 95 137
796.5436 96 138
796.5475 138 199
796.5515 239 344
796.5555 187 269
796.5595 229 330
796.5635 174 250
796.5674 264 380
796.5714 485 698
796.5754 397 571
796.5794 617 888
796.5834 385 554
796.5873 694 999
796.5914 631 908
796.5953 639 920
796.5993 563 810
796.6033 394 567
796.6073 494 711
796.6113 625 900
796.6152 426 613
796.6192 413 595
796.6232 450 648
796.6272 296 426
796.6312 209 301
796.6351 187 269
796.6392 186 268
796.6431 66 95
796.6471 54 78
796.6511 55 79
796.6551 54 78
796.6591 21 30
796.663 25 36
796.667 11 16
796.671 11 16
797.4438 11 16
797.5793 20 29
797.5912 31 45
797.5992 20 29
797.6191 20 29
810.5704 20 29
811.5428 20 29
811.5549 20 29
811.5629 31 45
811.567 20 29
870.5143 31 45
870.5269 20 29
870.531 61 88
870.5352 41 59
870.5393 41 59
870.5435 20 29
870.5477 51 73
870.5518 51 73
870.556 51 73
870.5601 61 88
870.5643 41 59
870.5685 41 59
870.5726 51 73
870.5768 102 147
870.5809 51 73
870.5851 51 73
870.5893 20 29
870.5934 51 73
870.5976 41 59
870.6017 61 88
870.606 61 88
870.6101 82 118
870.6143 71 102
870.6226 41 59
870.6268 71 102
870.6309 51 73
870.6351 51 73
870.6392 51 73
870.6434 82 118
870.6476 31 45
870.6517 41 59
870.6559 20 29
870.66 41 59
870.6642 20 29
870.6684 51 73
870.6767 31 45
870.6808 20 29
871.5262 20 29
871.5388 41 59
871.5471 20 29
871.5554 20 29
871.5637 51 73
871.5679 61 88
871.5721 20 29
871.5762 102 147
871.5804 82 118
871.5845 20 29
871.5887 20 29
871.5929 71 102
871.597 20 29
871.6012 61 88
871.6054 41 59
871.6096 61 88
871.6137 41 59
871.6179 20 29
871.6304 20 29
//