MassBank Record: MSBNK-RIKEN_IMS-LQA00146
ACCESSION: MSBNK-RIKEN_IMS-LQA00146
RECORD_TITLE: PC(18:1/9-HODE); 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$NAME: PC(18:1/9-HODE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C44H82NO9P
CH$EXACT_MASS: 800.114
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(O)\C=C\C=C/CCCCC
CH$IUPAC: InChI=1S/C44H82NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-23-27-31-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-32-28-24-26-30-34-41(46)33-29-25-22-13-11-9-7-2/h17-18,22,25,29,33,41-42,46H,6-16,19-21,23-24,26-28,30-32,34-40H2,1-5H3/b18-17-,25-22-,33-29+
CH$LINK: INCHIKEY
XTSWUMQLWCFGGN-REQILXKFSA-N
CH$LINK: PUBCHEM
CID:134779823
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 858.5865727
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-001i-0070000900-4652a43d34b21e165aea
PK$NUM_PEAK: 435
PK$PEAK: m/z int. rel.int.
78.96038 51 8
78.96163 20 3
168.0344 20 3
168.0362 41 7
168.0399 41 7
168.0417 61 10
168.0435 92 15
168.0454 71 11
168.0472 41 7
168.049 102 16
168.0509 20 3
171.0862 20 3
171.088 20 3
171.0917 31 5
171.0935 41 7
171.0954 92 15
171.0972 31 5
171.0991 133 21
171.1009 102 16
171.1028 122 19
171.1046 102 16
171.1065 102 16
171.1083 51 8
171.1102 41 7
171.112 20 3
184.0346 20 3
224.059 41 7
224.0611 31 5
224.0632 41 7
224.0653 112 18
224.0674 71 11
224.0695 112 18
224.0717 92 15
224.0738 41 7
224.0759 31 5
224.078 31 5
224.0801 31 5
224.0843 31 5
233.2285 20 3
242.0724 20 3
242.0746 20 3
242.0834 20 3
255.216 20 3
255.2251 31 5
255.2273 20 3
255.2341 41 7
255.2408 41 7
276.3588 21 3
277.1828 21 3
277.1968 41 7
277.1992 31 5
277.2015 61 10
277.2039 61 10
277.2062 146 23
277.2086 239 38
277.2109 156 25
277.2133 320 51
277.2156 383 61
277.218 322 51
277.2203 362 58
277.2227 218 35
277.225 216 35
277.2274 165 26
277.2297 62 10
277.2321 62 10
277.2344 31 5
277.2368 41 7
277.2438 20 3
280.3632 31 5
280.3655 41 7
280.3679 31 5
280.3702 31 5
280.375 20 3
280.3773 20 3
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280.3891 20 3
280.3986 23 4
280.4033 33 5
281.0629 25 4
281.1126 24 4
281.2049 25 4
281.2143 12 2
281.2191 26 4
281.2214 98 16
281.2238 86 14
281.2261 165 26
281.2285 376 60
281.2309 498 80
281.2332 872 139
281.2356 1347 215
281.238 2228 356
281.2404 3334 533
281.2427 4028 644
281.2451 4688 749
281.2474 5095 814
281.2498 5091 813
281.2522 4678 747
281.2545 3718 594
281.2569 2215 354
281.2593 1591 254
281.2617 959 153
281.264 595 95
281.2664 293 47
281.2687 324 52
281.2711 101 16
281.2735 169 27
281.2758 40 6
281.2782 26 4
281.2806 42 7
281.2829 15 2
281.2853 24 4
281.3042 25 4
281.4676 13 2
281.6949 15 2
281.8559 14 2
281.863 20 3
281.8891 15 2
281.9862 22 4
282.2516 20 3
282.2611 20 3
282.2777 20 3
282.4271 31 5
282.5006 20 3
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283.2505 20 3
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294.7468 21 3
295.1903 21 3
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295.2 12 2
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295.2072 202 32
295.2097 290 46
295.2121 284 45
295.2145 603 96
295.2169 1080 173
295.2194 991 158
295.2218 1467 234
295.2242 1566 250
295.2267 1687 270
295.2291 1607 257
295.2315 1566 250
295.2339 993 159
295.2363 840 134
295.2388 539 86
295.2412 470 75
295.2436 183 29
295.246 193 31
295.2485 126 20
295.2509 93 15
295.2533 92 15
295.2557 23 4
295.2606 12 2
295.2897 11 2
295.6899 11 2
296.0515 12 2
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297.2496 11 2
303.215 11 2
417.2427 20 3
431.2064 20 3
431.2093 31 5
431.2122 41 7
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431.224 20 3
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431.2328 41 7
488.3019 41 7
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488.3112 61 10
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502.2785 71 11
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502.3133 31 5
502.3196 20 3
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506.2962 31 5
506.3026 20 3
506.3089 51 8
506.3121 51 8
506.3152 61 10
506.3184 51 8
506.3216 82 13
506.3248 122 19
506.328 61 10
506.3311 133 21
506.3343 61 10
506.3375 41 7
506.3407 51 8
506.3438 51 8
506.347 31 5
511.0314 21 3
520.2654 41 7
520.2687 31 5
520.2719 113 18
520.2751 51 8
520.2783 134 21
520.2816 134 21
520.2848 103 16
520.288 146 23
520.2912 361 58
520.2944 200 32
520.2976 291 46
520.3008 179 29
520.3041 262 42
520.3073 251 40
520.3105 321 51
520.3137 219 35
520.317 221 35
520.3202 136 22
520.3234 165 26
520.3266 92 15
520.3298 61 10
520.3331 20 3
520.3362 62 10
520.3459 51 8
520.3524 20 3
608.1739 20 3
713.4321 20 3
713.4359 20 3
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713.4547 41 7
713.4585 20 3
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//
