MassBank Record: MSBNK-RIKEN_IMS-LQA00119
ACCESSION: MSBNK-RIKEN_IMS-LQA00119
RECORD_TITLE: PC(18:0/20-HETE); 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$NAME: PC(18:0/20-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H84NO9P
CH$EXACT_MASS: 826.152
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCO
CH$IUPAC: InChI=1S/C46H84NO9P/c1-5-6-7-8-9-10-11-12-16-19-22-25-28-31-34-37-45(49)53-42-44(43-55-57(51,52)54-41-39-47(2,3)4)56-46(50)38-35-32-29-26-23-20-17-14-13-15-18-21-24-27-30-33-36-40-48/h13,15,17,20-21,24,26,29,44,48H,5-12,14,16,18-19,22-23,25,27-28,30-43H2,1-4H3/b15-13-,20-17-,24-21-,29-26-
CH$LINK: INCHIKEY
GDMMKBHAUFVFPM-SRLFWWSFSA-N
CH$LINK: PUBCHEM
CID:134731944
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 884.6022228
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-03di-0002000090-d1ac3013f086b44e64ee
PK$NUM_PEAK: 377
PK$PEAK: m/z int. rel.int.
151.1514 6 5
151.1583 6 5
168.04 18 15
168.0418 6 5
168.0563 6 5
177.0835 6 5
177.091 6 5
177.0966 6 5
182.5298 6 5
182.5336 6 5
185.7443 6 5
185.7462 6 5
189.1372 6 5
189.1662 6 5
189.17 6 5
208.5144 6 5
208.5205 6 5
208.5266 6 5
214.1765 6 5
214.1785 6 5
224.0602 6 5
224.0623 6 5
224.0665 6 5
224.0707 6 5
224.0728 6 5
224.0749 12 10
224.0875 6 5
245.212 6 5
245.2186 6 5
245.2252 6 5
245.2274 6 5
257.2242 6 5
257.2287 6 5
257.2355 6 5
257.2377 6 5
257.2444 6 5
275.2293 6 5
275.234 18 15
275.2363 6 5
275.2456 6 5
275.2503 6 5
281.2252 6 5
281.2299 6 5
281.237 6 5
282.2469 6 5
282.2799 6 5
282.3671 6 5
282.393 6 5
283.202 6 5
283.2374 6 5
283.2398 6 5
283.2422 6 5
283.2469 6 5
283.2492 38 32
283.2516 36 31
283.2539 76 65
283.2563 60 51
283.2587 113 96
283.261 132 113
283.2634 126 107
283.2657 125 107
283.2681 83 71
283.2705 56 48
283.2728 78 67
283.2752 48 41
283.2776 12 10
283.2799 18 15
283.287 6 5
287.1003 6 5
287.1075 6 5
287.3832 6 5
287.4189 6 5
289.2121 6 5
289.2145 6 5
289.2169 6 5
289.2193 12 10
289.2216 6 5
289.2264 6 5
301.2001 6 5
301.2025 12 10
301.205 24 20
301.2074 6 5
301.2098 18 15
301.2122 24 20
301.2147 18 15
301.2171 12 10
301.2196 12 10
301.222 6 5
301.2244 12 10
301.2269 6 5
301.2293 6 5
318.2196 12 10
318.2246 6 5
318.2271 6 5
318.2296 6 5
318.2471 6 5
319.2011 6 5
319.2061 32 27
319.2086 34 29
319.2111 77 66
319.2136 101 86
319.2161 169 144
319.2186 199 170
319.2211 244 208
319.2236 354 302
319.2261 353 301
319.2286 532 454
319.2311 264 225
319.2336 272 232
319.2361 138 118
319.2387 97 83
319.2412 47 40
319.2437 123 105
319.2462 18 15
319.2487 36 31
319.2512 12 10
319.2612 6 5
319.2637 6 5
319.2863 6 5
319.6673 6 5
319.6748 6 5
320.2243 12 10
321.234 6 5
321.244 6 5
321.9609 6 5
324.6871 12 10
329.1909 6 5
331.2451 6 5
331.2681 6 5
347.2527 6 5
347.2552 6 5
347.2631 6 5
419.2332 6 5
419.2476 6 5
419.2591 6 5
419.262 6 5
455.2095 6 5
455.2274 6 5
455.2304 6 5
458.2338 6 5
458.2428 6 5
463.6056 6 5
463.6086 6 5
466.2851 6 5
466.2881 6 5
490.3096 6 5
490.3158 12 10
490.3189 6 5
490.322 6 5
490.3251 6 5
490.3313 12 10
490.3344 6 5
490.3406 6 5
490.3438 12 10
490.3469 6 5
496.2718 6 5
496.3186 6 5
508.2915 6 5
508.3042 6 5
508.3073 6 5
508.3168 6 5
508.32 18 15
508.3232 12 10
508.3263 30 26
508.3295 44 38
508.3326 54 46
508.3358 72 61
508.339 35 30
508.3421 46 39
508.3453 30 26
508.3484 24 20
508.3516 30 26
508.3548 30 26
508.3579 32 27
508.3643 12 10
508.3706 6 5
508.3737 6 5
512.22 6 5
512.2708 6 5
514.3967 12 10
514.8898 6 5
514.8962 6 5
526.2787 6 5
526.2883 6 5
526.2916 12 10
526.2948 12 10
526.298 12 10
526.3077 6 5
526.3141 6 5
544.2841 6 5
544.2906 6 5
544.2972 6 5
544.3037 6 5
544.3135 6 5
544.3201 6 5
551.5394 6 5
551.5757 6 5
551.579 12 10
554.3724 6 5
554.4352 6 5
719.4717 6 5
719.4792 6 5
719.4868 6 5
720.4652 12 10
720.4689 6 5
720.4727 12 10
720.4765 6 5
720.4802 6 5
720.484 18 15
720.4878 12 10
720.4916 18 15
720.4953 24 20
720.4991 6 5
720.5104 6 5
720.5179 6 5
720.5443 6 5
724.7745 6 5
724.7821 6 5
737.5016 6 5
737.5245 6 5
739.4645 6 5
739.4798 18 15
739.4836 12 10
739.4874 12 10
739.4988 12 10
739.5027 6 5
739.5103 6 5
739.5179 6 5
765.483 6 5
765.5101 12 10
765.5334 6 5
770.4268 6 5
770.5008 6 5
802.4492 6 5
802.5009 6 5
802.5286 6 5
807.9732 6 5
807.9812 6 5
807.9932 12 10
807.9971 6 5
808.0011 6 5
808.0171 6 5
808.025 6 5
808.045 6 5
808.0609 6 5
808.0729 6 5
809.4689 6 5
809.5048 6 5
809.5208 6 5
809.5487 6 5
809.5607 6 5
809.5726 6 5
809.6046 6 5
809.6245 6 5
810.4468 6 5
810.4828 6 5
810.4868 6 5
810.4908 6 5
810.4948 6 5
810.4987 12 10
810.5067 23 20
810.5107 6 5
810.5147 6 5
810.5187 17 15
810.5227 69 59
810.5267 43 37
810.5307 80 68
810.5347 160 136
810.5387 224 191
810.5427 303 258
810.5466 601 513
810.5507 749 639
810.5546 742 633
810.5587 939 801
810.5626 1071 914
810.5667 1171 999
810.5706 939 801
810.5746 806 688
810.5786 826 705
810.5826 513 438
810.5866 399 340
810.5906 355 303
810.5945 233 199
810.5986 176 150
810.6025 129 110
810.6066 96 82
810.6105 55 47
810.6146 35 30
810.6185 42 36
810.6226 18 15
810.6265 18 15
810.6305 23 20
810.6345 12 10
810.6385 12 10
810.6425 12 10
810.6465 6 5
810.6545 6 5
810.6625 6 5
810.7224 6 5
810.7543 6 5
810.9899 6 5
811.0019 6 5
811.5772 6 5
811.6212 6 5
811.6451 6 5
815.5817 6 5
815.5857 6 5
822.3849 6 5
822.4573 6 5
822.574 6 5
822.6223 6 5
824.1516 6 5
824.1959 6 5
824.4899 6 5
824.5059 6 5
825.4808 6 5
825.4849 6 5
825.4929 6 5
825.505 6 5
825.509 12 10
825.5131 12 10
825.5171 12 10
825.5211 18 15
825.5251 18 15
825.5292 33 28
825.5372 18 15
825.5413 30 26
825.5453 6 5
825.5493 6 5
825.5614 6 5
837.5612 6 5
837.5856 6 5
837.5978 6 5
854.9911 6 5
855.0198 6 5
884.423 6 5
884.4523 6 5
884.5065 6 5
884.5231 6 5
884.5273 24 20
884.5315 6 5
884.5356 18 15
884.5399 12 10
884.544 12 10
884.5482 24 20
884.5524 18 15
884.5565 30 26
884.5607 18 15
884.5649 43 37
884.569 34 29
884.5732 41 35
884.5774 64 55
884.5815 69 59
884.5857 111 95
884.5899 94 80
884.5941 145 124
884.5983 79 67
884.6024 92 78
884.6066 97 83
884.6108 87 74
884.6149 116 99
884.6191 85 73
884.6233 78 67
884.6274 63 54
884.6316 37 32
884.6358 73 62
884.64 31 26
884.6441 24 20
884.6483 12 10
884.6525 24 20
884.6566 12 10
884.6608 6 5
884.665 6 5
884.6733 6 5
884.6775 6 5
884.6816 6 5
884.7067 6 5
//