MassBank Record: MSBNK-RIKEN_IMS-LQA00076
ACCESSION: MSBNK-RIKEN_IMS-LQA00076
RECORD_TITLE: PC(16:1/12-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$NAME: PC(16:1/12-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C44H76NO9P
CH$EXACT_MASS: 793.525767
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H76NO9P/c1-6-8-10-12-14-15-16-17-18-19-23-27-31-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-32-28-24-21-20-22-26-30-34-41(46)33-29-25-13-11-9-7-2/h9,11,15-16,21-22,24-26,29-30,34,41-42,46H,6-8,10,12-14,17-20,23,27-28,31-33,35-40H2,1-5H3/b11-9-,16-15-,24-21-,26-22-,29-25-,34-30+
CH$LINK: INCHIKEY
BISZEWSYEXLSDY-IOZRRRMZSA-N
CH$LINK: PUBCHEM
CID:134721075
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 852.5396225
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-004i-0021000900-7f53e5dbff7ac37a493a
PK$NUM_PEAK: 357
PK$PEAK: m/z int. rel.int.
78.972 10 10
107.0919 10 10
109.0972 10 10
109.1002 10 10
109.1016 10 10
135.1133 10 10
135.1149 10 10
135.1198 10 10
135.1231 10 10
135.1264 10 10
152.9945 10 10
153.0888 10 10
163.1077 10 10
168.0331 10 10
168.0368 10 10
168.0386 10 10
168.0423 15 15
168.0441 20 20
168.0459 15 15
168.0477 15 15
179.0957 10 10
179.0975 10 10
179.0994 41 40
179.1013 41 40
179.1032 36 35
179.1051 82 80
179.107 56 55
179.1089 61 60
179.1108 56 55
179.1127 56 55
179.1145 41 40
179.1164 46 45
179.1183 20 20
179.1202 15 15
179.124 20 20
179.1315 10 10
201.1524 10 10
207.0991 20 20
207.1011 25 24
207.1072 20 20
208.0993 10 10
208.1014 15 15
208.1034 36 35
208.1054 36 35
208.1075 31 30
208.1095 25 24
208.1115 36 35
208.1156 10 10
208.1176 10 10
208.1197 25 24
208.1238 10 10
221.1556 10 10
224.0565 10 10
224.0629 46 45
224.065 15 15
224.0671 20 20
224.0713 20 20
224.0755 31 30
224.0776 10 10
243.1882 10 10
252.4255 21 21
252.4367 10 10
253.1411 10 10
253.195 46 45
253.1972 10 10
253.1994 67 66
253.2017 57 56
253.2039 129 126
253.2062 161 158
253.2084 184 180
253.2107 266 260
253.2129 335 328
253.2152 484 474
253.2174 447 437
253.2197 394 386
253.2219 431 422
253.2242 278 272
253.2264 190 186
253.2286 147 144
253.2309 121 118
253.2331 42 41
253.2354 73 71
253.2376 46 45
253.2399 10 10
253.2421 10 10
253.2444 15 15
253.2466 10 10
254.2108 10 10
254.2198 15 15
255.1903 10 10
255.1971 15 15
255.1993 31 30
255.2016 31 30
255.2038 41 40
255.2061 20 20
255.2083 36 35
255.2106 46 45
255.2129 31 30
255.2151 31 30
255.2174 20 20
255.2196 25 24
255.2219 25 24
255.2241 10 10
273.2187 15 15
273.228 10 10
279.2265 10 10
279.2289 10 10
279.2313 10 10
279.2336 10 10
279.236 10 10
279.2383 10 10
279.2407 10 10
291.1926 10 10
291.195 15 15
291.1974 20 20
299.1825 10 10
299.185 20 20
299.1874 15 15
299.1898 20 20
299.1923 25 24
299.1947 25 24
299.1972 25 24
299.1996 41 40
299.2021 20 20
299.2045 31 30
299.2069 20 20
299.2094 36 35
299.2118 25 24
299.2143 36 35
299.2167 10 10
299.2191 10 10
299.2216 15 15
299.224 21 21
317.133 10 10
317.1782 21 21
317.1832 26 25
317.1857 15 15
317.1883 36 35
317.1908 98 96
317.1933 83 81
317.1958 120 117
317.1983 124 121
317.2008 177 173
317.2033 199 195
317.2058 288 282
317.2084 251 246
317.2109 351 343
317.2134 409 400
317.2159 309 302
317.2184 308 301
317.2209 213 208
317.2234 172 168
317.226 146 143
317.2285 84 82
317.231 67 66
317.2335 47 46
317.236 31 30
317.2385 25 24
331.2162 20 20
331.2188 10 10
331.2214 10 10
331.2291 10 10
389.1852 10 10
389.1991 15 15
389.213 10 10
407.2235 10 10
407.2292 10 10
460.2539 10 10
460.266 36 35
460.269 10 10
460.2721 15 15
460.2781 10 10
460.2811 15 15
460.2842 15 15
460.2872 15 15
468.2616 20 20
478.2557 15 15
478.2588 20 20
478.265 10 10
478.268 20 20
478.2711 10 10
478.2742 31 30
478.2773 41 40
478.2804 36 35
478.2835 51 50
478.2866 82 80
478.2896 51 50
478.2928 31 30
478.2958 66 65
478.2989 61 60
478.302 51 50
478.3051 61 60
478.3082 56 55
478.3112 25 24
478.3143 25 24
478.3174 20 20
478.3205 10 10
478.3267 15 15
478.3329 15 15
490.9905 10 10
524.267 10 10
524.2734 15 15
524.2798 10 10
524.2831 20 20
524.2896 10 10
542.2782 10 10
542.2815 10 10
542.2946 20 20
542.2979 15 15
542.3012 15 15
542.3143 10 10
587.3472 10 10
587.3506 20 20
587.3541 10 10
587.3644 10 10
587.3849 10 10
668.3662 10 10
668.4136 10 10
669.4099 10 10
683.4351 10 10
707.3813 10 10
707.3926 10 10
707.4001 10 10
707.4076 10 10
707.4113 15 15
707.4151 41 40
707.4188 20 20
707.4226 20 20
707.4301 46 45
707.4338 36 35
707.4376 10 10
707.4413 15 15
707.4451 31 30
707.4489 25 24
707.4526 36 35
707.4564 15 15
707.4601 15 15
707.4676 10 10
707.4751 10 10
733.4431 10 10
733.4469 10 10
733.4545 15 15
734.4561 10 10
776.0313 10 10
776.0431 15 15
776.0588 10 10
776.106 10 10
778.423 20 20
778.4269 15 15
778.4348 21 21
778.4387 63 62
778.4426 22 22
778.4466 32 31
778.4505 76 74
778.4545 106 104
778.4584 130 127
778.4623 273 267
778.4662 288 282
778.4702 272 266
778.4741 443 433
778.4781 512 501
778.482 590 577
778.486 743 727
778.4899 744 728
778.4938 944 924
778.4977 948 928
778.5017 930 910
778.5056 822 804
778.5096 1021 999
778.5135 995 974
778.5175 952 931
778.5214 950 930
778.5253 754 738
778.5292 732 716
778.5332 634 620
778.5371 500 489
778.5411 372 364
778.545 317 310
778.549 196 192
778.5529 191 187
778.5568 121 118
778.5607 92 90
778.5647 79 77
778.5686 52 51
778.5726 35 34
778.5765 11 11
778.5804 16 16
778.5844 11 11
778.6001 28 27
778.7104 6 6
779.4705 10 10
779.4783 10 10
779.4862 31 30
779.4941 10 10
779.498 15 15
779.502 10 10
779.5059 15 15
779.5098 15 15
779.5138 36 35
779.5177 25 24
779.5217 36 35
779.5256 15 15
779.5295 20 20
779.5335 15 15
779.5453 15 15
779.561 10 10
779.5729 10 10
792.4885 10 10
792.5004 15 15
792.5044 10 10
792.5203 20 20
792.5242 25 24
792.5283 15 15
792.5441 10 10
792.5521 10 10
792.556 10 10
793.4341 10 10
793.446 10 10
793.458 20 20
793.462 25 24
793.4659 10 10
793.4699 10 10
793.4858 25 24
793.4977 10 10
793.5057 10 10
852.4678 10 10
852.476 15 15
852.4843 10 10
852.4925 10 10
852.4966 25 24
852.5007 36 35
852.5049 10 10
852.509 10 10
852.5131 61 60
852.5172 41 40
852.5214 36 35
852.5255 61 60
852.5296 76 74
852.5337 61 60
852.5378 66 65
852.5419 102 100
852.5461 87 85
852.5502 127 124
852.5543 76 74
852.5584 71 69
852.5626 61 60
852.5667 87 85
852.5708 41 40
852.5749 25 24
852.579 31 30
852.5831 36 35
852.5873 46 45
852.5914 20 20
852.5955 15 15
852.6038 10 10
852.6078 10 10
852.6408 10 10
//