MassBank Record: MSBNK-RIKEN_IMS-LQA00123
ACCESSION: MSBNK-RIKEN_IMS-LQA00123
RECORD_TITLE: PC(18:0e/18-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$NAME: PC(18:0e/18-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H86NO8P
CH$EXACT_MASS: 811.609102
CH$SMILES: CCCCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC
CH$IUPAC: InChI=1S/C46H86NO8P/c1-6-8-9-10-11-12-13-14-15-18-21-24-27-30-33-36-40-52-42-45(43-54-56(50,51)53-41-39-47(3,4)5)55-46(49)38-35-32-29-26-23-20-17-16-19-22-25-28-31-34-37-44(48)7-2/h17,19-20,22,26,28-29,31,44-45,48H,6-16,18,21,23-25,27,30,32-43H2,1-5H3/b20-17-,22-19-,29-26-,31-28-
CH$LINK: INCHIKEY
UYPJGBULJLDPPR-LCIVVCLSSA-N
CH$LINK: PUBCHEM
CID:134772154
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: splash10-0002-0003000910-4aaeb57cca097aaa676b
PK$NUM_PEAK: 189
PK$PEAK: m/z int. rel.int.
217.1799 31 31
217.1862 20 20
241.0032 20 20
257.2246 20 20
257.2359 20 20
261.1749 51 51
261.1772 41 41
261.1795 20 20
261.1818 41 41
261.1841 20 20
261.1863 41 41
261.1886 51 51
261.1909 31 31
261.1932 41 41
261.1955 20 20
261.1978 20 20
269.2376 20 20
275.2416 20 20
301.2014 20 20
301.2087 20 20
301.2112 41 41
301.2136 61 62
301.2161 92 93
301.2185 71 72
301.2209 41 41
301.2234 61 62
301.2259 20 20
301.2283 51 51
301.2332 20 20
317.2029 42 42
318.2316 42 42
318.2391 21 21
319.0023 21 21
319.1989 21 21
319.2014 21 21
319.2039 32 32
319.2064 74 75
319.2089 136 137
319.2115 105 106
319.214 202 204
319.2165 252 254
319.219 266 268
319.2215 435 439
319.2241 413 417
319.2266 541 546
319.2291 541 546
319.2316 403 407
319.2341 265 267
319.2367 307 310
319.2392 223 225
319.2417 170 172
319.2442 117 118
319.2467 64 65
319.2493 53 53
319.2518 73 74
319.2543 21 21
319.2568 21 21
319.2593 21 21
320.0717 11 11
321.7449 11 11
405.2668 20 20
405.2753 41 41
405.2781 31 31
405.2895 20 20
423.304 20 20
476.3416 20 20
476.3477 31 31
476.3508 31 31
476.3539 51 51
476.357 20 20
476.3631 41 41
476.3662 20 20
476.3693 31 31
476.3723 41 41
476.3785 20 20
477.1364 20 20
494.3167 20 20
494.3323 20 20
494.3386 61 62
494.3417 31 31
494.3449 31 31
494.348 82 83
494.3543 82 83
494.3574 122 123
494.3606 82 83
494.3637 102 103
494.3669 102 103
494.37 41 41
494.3731 71 72
494.3763 51 51
494.3794 51 51
494.3825 31 31
494.3857 31 31
494.3888 20 20
494.3951 20 20
494.3982 20 20
725.5139 20 20
795.5593 22 22
795.9374 21 21
796.5187 62 63
796.5227 94 95
796.5267 21 21
796.5307 11 11
796.5347 21 21
796.5386 101 102
796.5426 142 143
796.5466 154 155
796.5506 287 290
796.5546 289 292
796.5585 350 353
796.5626 373 376
796.5665 667 673
796.5705 587 592
796.5745 578 583
796.5785 757 764
796.5825 830 838
796.5864 990 999
796.5904 821 828
796.5944 983 992
796.5984 891 899
796.6024 776 783
796.6063 718 725
796.6104 666 672
796.6143 509 514
796.6183 547 552
796.6223 554 559
796.6263 249 251
796.6302 250 252
796.6342 305 308
796.6382 193 195
796.6422 124 125
796.6462 149 150
796.6501 88 89
796.6541 57 58
796.6581 45 45
796.67 22 22
796.678 12 12
796.9369 11 11
797.5903 51 51
797.5943 32 32
797.5983 31 31
797.6062 31 31
797.6102 41 41
797.6182 31 31
797.6262 41 41
811.5258 20 20
811.566 20 20
811.5941 41 41
870.4799 20 20
870.4924 20 20
870.4965 31 31
870.5048 20 20
870.509 31 31
870.5132 20 20
870.5173 51 51
870.5215 20 20
870.5298 41 41
870.534 31 31
870.5381 20 20
870.5423 31 31
870.5464 61 62
870.5507 61 62
870.5548 20 20
870.559 41 41
870.5631 41 41
870.5673 61 62
870.5756 41 41
870.5798 61 62
870.5839 71 72
870.5881 31 31
870.5923 71 72
870.5964 71 72
870.6006 61 62
870.6047 71 72
870.6089 20 20
870.6172 61 62
870.6214 82 83
870.6255 122 123
870.6297 71 72
870.6339 82 83
870.6381 51 51
870.6422 61 62
870.6464 71 72
870.6506 51 51
870.6547 51 51
870.6589 41 41
870.6672 20 20
870.6755 31 31
871.55 20 20
//