MassBank Record: MSBNK-RIKEN_IMS-LQA00144
ACCESSION: MSBNK-RIKEN_IMS-LQA00144
RECORD_TITLE: PC(18:1/8-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$NAME: PC(18:1/8-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H80NO9P
CH$EXACT_MASS: 822.12
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H80NO9P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-33-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-34-30-29-32-36-43(48)35-31-27-25-23-17-15-13-11-9-7-2/h9,11,15,17,19-20,25,27,29,31-32,35,43-44,48H,6-8,10,12-14,16,18,21-24,26,28,30,33-34,36-42H2,1-5H3/b11-9-,17-15-,20-19-,27-25-,32-29-,35-31+
CH$LINK: INCHIKEY
KHVGAYGNXFSQIZ-FJXFYMEESA-N
CH$LINK: PUBCHEM
CID:134743805
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 880.5709227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-0a4i-0030000090-0269a7884a5f288dde2e
PK$NUM_PEAK: 217
PK$PEAK: m/z int. rel.int.
127.072 15 29
155.0588 10 19
155.064 20 39
155.0658 10 19
155.0675 20 39
155.0693 26 51
155.0711 31 60
155.0728 20 39
155.0746 10 19
155.0763 10 19
163.147 10 19
168.0383 10 19
168.042 10 19
168.0438 15 29
168.0456 10 19
201.1701 10 19
224.0689 10 19
255.1901 10 19
255.1991 10 19
255.2013 15 29
255.2059 41 80
255.2081 46 90
255.2104 15 29
255.2126 41 80
255.2149 20 39
255.2171 46 90
255.2194 26 51
255.2216 26 51
255.2307 15 29
273.2184 10 19
280.3828 10 19
281.1725 10 19
281.2221 15 29
281.2269 10 19
281.2292 36 70
281.2316 57 111
281.234 118 230
281.2364 180 351
281.2387 386 752
281.2411 304 592
281.2434 408 795
281.2458 352 685
281.2482 315 613
281.2505 332 647
281.2529 284 553
281.2553 238 463
281.2577 93 181
281.26 103 201
281.2624 87 169
281.2647 77 150
281.2671 46 90
281.2695 15 29
281.2719 15 29
281.2742 15 29
281.279 10 19
281.2813 15 29
299.1823 15 29
299.1848 15 29
299.1872 31 60
299.1896 10 19
299.1921 26 51
299.1945 26 51
299.197 20 39
299.1994 41 80
299.2018 61 119
299.2043 31 60
299.2067 46 90
299.2092 66 129
299.2116 26 51
299.2141 26 51
299.2165 10 19
300.196 10 19
317.1931 15 29
317.1956 20 39
317.1981 26 51
317.2006 31 60
317.2032 66 129
317.2057 51 99
317.2082 66 129
317.2107 66 129
317.2132 66 129
317.2157 92 179
317.2182 71 138
317.2207 46 90
317.2232 56 109
317.2258 36 70
317.2283 10 19
317.2308 26 51
317.2333 10 19
455.0531 10 19
488.3242 10 19
506.3027 15 29
506.3059 26 51
506.3091 20 39
506.3123 10 19
506.3154 20 39
506.3186 31 60
506.3218 31 60
506.325 10 19
506.3281 15 29
506.3313 36 70
506.3345 26 51
506.3377 36 70
506.3409 15 29
506.3535 20 39
524.2573 10 19
524.2896 10 19
542.2783 10 19
542.2881 10 19
542.2914 15 29
542.2947 15 29
542.298 10 19
542.3046 10 19
542.3145 10 19
735.4357 10 19
735.4548 15 29
735.4586 20 39
735.4662 10 19
735.4701 10 19
735.4816 10 19
735.5045 10 19
735.5237 10 19
804.0178 10 19
804.0698 10 19
806.4561 10 19
806.4601 41 80
806.4641 26 51
806.4681 41 80
806.4722 52 101
806.4761 72 140
806.4802 36 70
806.4841 53 103
806.4882 131 255
806.4922 96 187
806.4962 138 269
806.5002 146 284
806.5042 256 499
806.5082 315 613
806.5122 294 573
806.5162 450 876
806.5202 381 742
806.5242 397 773
806.5283 436 849
806.5322 431 839
806.5363 480 935
806.5403 457 890
806.5443 513 999
806.5483 397 773
806.5523 469 913
806.5563 369 719
806.5603 360 701
806.5643 381 742
806.5683 272 530
806.5723 294 573
806.5763 178 347
806.5803 173 337
806.5844 136 265
806.5884 81 158
806.5923 53 103
806.5964 38 74
806.6003 33 64
806.6044 23 45
806.6084 20 39
806.6164 10 19
806.6525 10 19
807.5143 15 29
807.5183 10 19
807.5223 10 19
807.5303 15 29
807.5343 15 29
807.5383 10 19
807.5424 15 29
807.5464 26 51
807.5544 10 19
807.5583 15 29
807.5664 10 19
807.5704 10 19
809.974 10 19
820.5372 10 19
820.5452 10 19
820.5533 10 19
821.4832 10 19
821.4953 10 19
821.4994 10 19
821.5074 15 29
821.5115 10 19
821.5277 10 19
821.5358 10 19
880.4313 10 19
880.4983 10 19
880.5067 10 19
880.5193 10 19
880.5234 10 19
880.5318 20 39
880.536 46 90
880.5402 36 70
880.5444 20 39
880.5486 20 39
880.5527 36 70
880.5569 41 80
880.5612 51 99
880.5695 66 129
880.5737 56 109
880.5779 46 90
880.582 41 80
880.5862 66 129
880.5905 46 90
880.5946 41 80
880.5988 46 90
880.603 56 109
880.6072 20 39
880.6155 10 19
880.6198 26 51
880.6239 10 19
880.6323 10 19
880.6365 10 19
880.6449 10 19
//