ACCESSION: MSBNK-RIKEN_IMS-LQA00040
RECORD_TITLE: PC(16:0/17-HDoHE); 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$NAME: PC(16:0/17-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₀NO₉P
CH$EXACT_MASS: 821.557067
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C=C\C(O)C\C=C/CC
CH$IUPAC: InChI=1S/C46H80NO9P/c1-6-8-10-11-12-13-14-16-20-23-26-29-33-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-34-30-27-24-21-18-15-17-19-22-25-28-32-36-43(48)35-31-9-7-2/h9,17-19,21,25,27-28,30-32,36,43-44,48H,6-8,10-16,20,22-24,26,29,33-35,37-42H2,1-5H3/b19-17-,21-18-,28-25-,30-27-,31-9-,36-32-
CH$LINK: INCHIKEY IGZIGAFXARKBJV-COICBJOGSA-N
CH$LINK: PUBCHEM CID:134737976

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$SPLASH: splash10-0a4i-0021000090-f271e09d4018f57509ca
PK$NUM_PEAK: 330
PK$PEAK: m/z int. rel.int.
  78.95915 10 11
  78.9604 10 11
  121.1044 15 16
  121.1059 10 11
  147.1178 10 11
  147.1229 10 11
  168.0418 10 11
  168.0454 46 49
  168.0491 10 11
  168.0509 10 11
  173.1297 10 11
  173.1371 10 11
  189.1592 10 11
  201.1539 20 21
  201.1579 10 11
  201.1599 10 11
  201.1618 36 38
  201.1638 36 38
  201.1659 31 33
  201.1679 25 26
  201.1699 25 26
  201.1719 20 21
  201.1759 25 26
  224.0517 10 11
  224.0538 10 11
  224.0644 10 11
  224.0665 15 16
  224.0686 15 16
  224.0707 15 16
  224.0728 25 26
  224.0749 25 26
  227.1671 10 11
  227.1756 10 11
  227.1798 15 16
  229.1534 10 11
  229.1598 10 11
  245.1432 10 11
  245.1454 25 26
  245.1476 46 49
  245.1498 56 59
  245.152 66 70
  245.1542 36 38
  245.1564 51 54
  245.1586 76 81
  245.1608 25 26
  245.163 25 26
  245.1653 10 11
  245.1697 10 11
  245.1719 15 16
  255.2122 25 26
  255.2144 41 43
  255.2167 31 33
  255.219 41 43
  255.2212 97 103
  255.2235 148 157
  255.2257 184 195
  255.228 199 211
  255.2302 173 183
  255.2325 245 260
  255.2347 219 232
  255.237 204 216
  255.2392 173 183
  255.2415 138 146
  255.2437 61 65
  255.246 56 59
  255.2483 56 59
  255.2505 20 21
  255.2528 41 43
  255.2573 15 16
  255.2595 10 11
  255.2618 10 11
  256.2343 10 11
  273.155 20 21
  273.1597 15 16
  273.1643 10 11
  274.147 15 16
  274.1517 10 11
  274.1563 10 11
  274.1657 15 16
  274.168 10 11
  281.2075 10 11
  281.2098 25 26
  281.2122 15 16
  281.2146 25 26
  281.2169 15 16
  281.2193 46 49
  281.2217 56 59
  281.224 66 70
  281.2264 71 75
  281.2288 97 103
  281.2311 36 38
  281.2335 46 49
  281.2359 76 81
  281.2382 51 54
  281.2406 25 26
  281.243 31 33
  281.2453 10 11
  281.2524 10 11
  281.2548 15 16
  283.2602 10 11
  284.7392 10 11
  299.233 31 33
  299.2355 15 16
  299.2379 20 21
  299.2404 20 21
  299.2428 10 11
  325.1856 10 11
  325.1932 10 11
  325.1983 10 11
  325.2008 10 11
  325.2034 31 33
  325.2059 15 16
  325.2085 41 43
  325.211 41 43
  325.2136 41 43
  325.2161 56 59
  325.2186 36 38
  325.2212 36 38
  325.2237 36 38
  325.2263 36 38
  325.2314 25 26
  325.2339 25 26
  325.2365 10 11
  343.1904 10 11
  343.1983 10 11
  343.2009 20 21
  343.2035 20 21
  343.2061 41 43
  343.2087 41 43
  343.2114 76 81
  343.214 76 81
  343.2166 97 103
  343.2192 112 119
  343.2218 173 183
  343.2244 127 135
  343.227 189 200
  343.2296 189 200
  343.2323 163 173
  343.2349 209 221
  343.2375 133 141
  343.2401 61 65
  343.2427 51 54
  343.2453 61 65
  343.248 66 70
  343.2505 31 33
  343.2532 20 21
  343.2558 20 21
  343.2584 10 11
  344.2289 10 11
  391.2217 15 16
  391.2301 20 21
  462.2863 20 21
  462.2923 10 11
  462.2984 10 11
  462.3015 20 21
  462.3075 15 16
  462.3105 10 11
  463.3031 10 11
  465.9765 10 11
  478.7948 10 11
  480.2748 10 11
  480.281 20 21
  480.2841 25 26
  480.2872 31 33
  480.2903 15 16
  480.2934 31 33
  480.2965 10 11
  480.2996 51 54
  480.3027 71 75
  480.3058 46 49
  480.3088 36 38
  480.312 66 70
  480.315 56 59
  480.3181 61 65
  480.3212 36 38
  480.3243 25 26
  480.3274 56 59
  480.3305 36 38
  480.3336 25 26
  550.2841 10 11
  550.3073 10 11
  568.2856 10 11
  568.3126 10 11
  654.4094 10 11
  735.4186 10 11
  735.4224 20 21
  735.4263 15 16
  735.4339 20 21
  735.4415 36 38
  735.4454 20 21
  735.4492 10 11
  735.453 15 16
  735.4568 10 11
  735.4607 25 26
  735.4645 25 26
  735.4683 15 16
  735.4722 31 33
  735.476 20 21
  735.4798 41 43
  735.4836 15 16
  735.4875 25 26
  735.4913 15 16
  735.4951 10 11
  735.499 10 11
  736.4444 10 11
  736.4482 10 11
  736.4559 15 16
  736.4789 10 11
  736.4942 10 11
  737.4977 10 11
  761.4887 10 11
  773.0259 10 11
  804.0038 10 11
  804.0158 10 11
  805.5568 10 11
  806.4581 20 21
  806.4622 20 21
  806.4662 31 33
  806.4702 25 26
  806.4742 69 73
  806.4782 37 39
  806.4822 61 65
  806.4862 106 112
  806.4902 160 170
  806.4942 201 213
  806.4982 218 231
  806.5023 281 298
  806.5062 338 358
  806.5103 367 389
  806.5142 510 540
  806.5182 574 608
  806.5223 814 862
  806.5262 762 807
  806.5303 758 803
  806.5343 874 926
  806.5383 897 950
  806.5423 754 799
  806.5463 876 928
  806.5503 943 999
  806.5543 875 927
  806.5583 604 640
  806.5623 799 846
  806.5663 548 581
  806.5704 457 484
  806.5743 410 434
  806.5784 285 302
  806.5824 228 242
  806.5864 154 163
  806.5904 130 138
  806.5944 51 54
  806.5984 68 72
  806.6024 34 36
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  806.6104 22 23
  806.6144 6 6
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  807.5364 25 26
  807.5403 36 38
  807.5444 20 21
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  807.5645 25 26
  807.5684 31 33
  807.5724 20 21
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  807.5885 10 11
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  820.5392 10 11
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  820.5756 20 21
  820.5917 10 11
  821.4771 15 16
  821.4812 10 11
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  821.4974 20 21
  821.5014 15 16
  821.5216 20 21
  821.5297 10 11
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  880.5338 20 21
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  880.5464 51 54
  880.5505 41 43
  880.5547 25 26
  880.559 71 75
  880.5631 56 59
  880.5673 46 49
  880.5715 102 108
  880.5757 51 54
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  880.584 107 113
  880.5883 92 97
  880.5924 51 54
  880.5966 61 65
  880.6008 76 81
  880.605 46 49
  880.6092 15 16
  880.6133 36 38
  880.6176 31 33
  880.6218 41 43
  880.6259 10 11
  880.6385 10 11
  880.6678 10 11
  880.6762 10 11
  880.6929 10 11
//