ACCESSION: MSBNK-RIKEN_IMS-LQA00144
RECORD_TITLE: PC(18:1/8-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$NAME: PC(18:1/8-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₀NO₉P
CH$EXACT_MASS: 821.557067
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
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  807.5143 15 29
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  807.5223 10 19
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  807.5424 15 29
  807.5464 26 51
  807.5544 10 19
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  807.5704 10 19
  809.974 10 19
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  821.4953 10 19
  821.4994 10 19
  821.5074 15 29
  821.5115 10 19
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  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
//