ACCESSION: MSBNK-RIKEN_IMS-LQA00041
RECORD_TITLE: PC(16:0/18-HETE); 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$NAME: PC(16:0/18-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₈₀NO₉P
CH$EXACT_MASS: 797.557067
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC
CH$IUPAC: InChI=1S/C44H80NO9P/c1-6-8-9-10-11-12-13-16-20-23-26-29-32-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-33-30-27-24-21-18-15-14-17-19-22-25-28-31-34-41(46)7-2/h15,17-19,24-25,27-28,41-42,46H,6-14,16,20-23,26,29-40H2,1-5H3/b18-15-,19-17-,27-24-,28-25-
CH$LINK: INCHIKEY DCAQSOLHNSXHHS-GJBZHCGBSA-N
CH$LINK: PUBCHEM CID:134726117

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$FOCUSED_ION: PRECURSOR_M/Z 856.5709227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-001i-0024000900-6344f14ed1b3b517b09d
PK$NUM_PEAK: 313
PK$PEAK: m/z int. rel.int.
  78.95875 20 10
  78.96251 20 10
  78.96377 20 10
  168.0361 41 20
  168.0397 51 25
  168.0415 51 25
  168.0434 51 25
  168.0452 31 15
  168.0543 20 10
  217.1841 31 15
  217.1862 31 15
  217.1882 51 25
  217.1903 31 15
  217.1924 31 15
  217.1945 51 25
  217.1966 51 25
  217.1986 41 20
  224.058 31 15
  224.0622 41 20
  224.0643 41 20
  224.0685 31 15
  224.0706 31 15
  224.0728 61 30
  224.0749 20 10
  224.0833 20 10
  242.093 21 10
  245.194 21 10
  247.1732 21 10
  254.4352 52 26
  254.4397 21 10
  255.2077 31 15
  255.21 21 10
  255.2122 42 21
  255.2145 63 31
  255.2168 41 20
  255.219 105 52
  255.2213 253 124
  255.2235 308 151
  255.2258 415 204
  255.228 468 230
  255.2303 629 309
  255.2325 562 276
  255.2348 586 288
  255.237 437 215
  255.2393 276 136
  255.2415 212 104
  255.2438 298 147
  255.246 139 68
  255.2483 128 63
  255.2506 63 31
  255.2528 64 31
  255.2551 53 26
  255.2573 32 16
  255.2596 20 10
  256.2253 21 10
  256.2456 11 5
  257.2223 31 15
  257.2246 20 10
  257.2268 20 10
  257.2291 21 10
  261.1681 20 10
  261.1703 31 15
  261.1726 61 30
  261.1749 61 30
  261.1772 143 70
  261.1794 102 50
  261.1817 102 50
  261.184 194 95
  261.1863 122 60
  261.1886 173 85
  261.1909 112 55
  261.1931 112 55
  261.1954 71 35
  261.1977 61 30
  261.2 31 15
  273.2228 20 10
  275.2135 20 10
  275.2252 20 10
  275.2345 20 10
  275.2369 61 30
  275.2415 20 10
  275.2462 20 10
  275.2486 20 10
  281.2455 20 10
  281.2502 20 10
  282.2497 20 10
  301.1964 20 10
  301.1988 20 10
  301.2013 51 25
  301.2037 61 30
  301.2062 82 40
  301.2086 92 45
  301.2111 122 60
  301.2135 204 100
  301.216 173 85
  301.2184 71 35
  301.2209 112 55
  301.2233 122 60
  301.2258 82 40
  301.2282 71 35
  301.2307 41 20
  301.2331 20 10
  301.2356 41 20
  301.238 41 20
  317.2154 31 15
  318.2113 22 11
  318.2415 32 16
  318.2567 21 10
  318.7401 21 10
  319.0526 21 10
  319.1937 21 10
  319.1962 11 5
  319.1988 43 21
  319.2013 66 32
  319.2038 65 32
  319.2063 148 73
  319.2088 194 95
  319.2114 437 215
  319.2139 557 274
  319.2164 705 347
  319.2189 963 474
  319.2214 972 478
  319.224 1303 641
  319.2265 1375 676
  319.229 1201 591
  319.2315 1091 537
  319.234 1184 582
  319.2366 892 439
  319.2391 555 273
  319.2416 398 196
  319.2441 316 155
  319.2466 303 149
  319.2492 113 56
  319.2517 103 51
  319.2542 43 21
  319.2567 23 11
  319.2592 35 17
  319.2643 35 17
  319.2668 11 5
  319.2744 11 5
  320.2155 31 15
  320.2231 31 15
  320.2281 20 10
  320.2332 31 15
  320.2357 20 10
  320.2382 20 10
  320.2432 32 16
  320.2458 20 10
  419.2408 20 10
  419.2437 31 15
  462.275 20 10
  462.2871 31 15
  462.2962 20 10
  462.3053 51 25
  462.3114 41 20
  462.3175 20 10
  480.2634 20 10
  480.2727 31 15
  480.2758 20 10
  480.282 31 15
  480.2851 31 15
  480.2881 41 20
  480.2912 20 10
  480.2943 71 35
  480.2974 82 40
  480.3005 92 45
  480.3036 173 85
  480.3067 102 50
  480.3098 133 65
  480.3129 153 75
  480.316 112 55
  480.3191 235 116
  480.3222 102 50
  480.3253 122 60
  480.3283 41 20
  480.3314 61 30
  480.3345 31 15
  480.3376 41 20
  480.3407 20 10
  480.3438 20 10
  481.2905 20 10
  526.2849 20 10
  526.2979 20 10
  526.3043 20 10
  526.3302 20 10
  544.3107 20 10
  544.3173 20 10
  544.3305 20 10
  711.4557 20 10
  711.4595 31 15
  711.4708 20 10
  711.4745 20 10
  780.0623 20 10
  780.086 20 10
  780.0899 20 10
  782.4641 11 5
  782.472 11 5
  782.476 33 16
  782.4799 23 11
  782.4839 91 45
  782.4878 204 100
  782.4918 138 68
  782.4957 279 137
  782.4996 579 285
  782.5036 756 372
  782.5076 722 355
  782.5115 950 467
  782.5154 957 471
  782.5194 1251 615
  782.5233 1335 657
  782.5273 1424 700
  782.5313 1774 873
  782.5352 1948 958
  782.5391 2031 999
  782.5431 1617 795
  782.547 1913 941
  782.551 1978 973
  782.5549 1526 751
  782.5588 1559 767
  782.5628 1609 791
  782.5668 984 484
  782.5707 845 416
  782.5746 653 321
  782.5786 528 260
  782.5825 430 212
  782.5865 303 149
  782.5905 263 129
  782.5944 142 70
  782.5983 75 37
  782.6023 104 51
  782.6062 84 41
  782.6102 25 12
  782.6141 61 30
  782.618 37 18
  782.626 12 6
  782.6339 26 13
  783.1945 20 10
  783.4985 20 10
  783.5025 20 10
  783.5104 41 20
  783.5143 31 15
  783.5183 20 10
  783.5262 34 17
  783.5302 20 10
  783.5341 82 40
  783.538 41 20
  783.546 31 15
  783.5499 41 20
  783.5538 61 30
  783.5578 41 20
  783.5618 51 25
  783.5657 31 15
  783.5696 31 15
  783.5736 31 15
  783.5854 31 15
  786.5782 20 10
  797.4742 20 10
  797.4782 31 15
  797.4902 31 15
  797.4941 20 10
  797.5061 41 20
  797.5101 20 10
  797.5141 20 10
  797.5181 51 25
  797.522 51 25
  797.5261 20 10
  797.534 20 10
  797.538 31 15
  797.542 20 10
  797.546 31 15
  809.5288 31 15
  809.5449 31 15
  809.5489 51 25
  809.5529 51 25
  809.5609 20 10
  809.5649 31 15
  809.569 51 25
  809.5729 31 15
  809.577 61 30
  809.585 20 10
  809.6051 20 10
  809.6091 20 10
  824.4952 20 10
  856.5151 20 10
  856.5233 51 25
  856.5275 20 10
  856.5316 41 20
  856.5357 61 30
  856.5399 31 15
  856.544 92 45
  856.5481 102 50
  856.5522 82 40
  856.5564 61 30
  856.5605 122 60
  856.5646 92 45
  856.5688 92 45
  856.5729 112 55
  856.577 82 40
  856.5811 194 95
  856.5853 194 95
  856.5894 184 91
  856.5935 194 95
  856.5977 122 60
  856.6018 133 65
  856.6059 102 50
  856.61 133 65
  856.6142 41 20
  856.6183 41 20
  856.6224 82 40
  856.6266 20 10
  856.6348 41 20
  856.6472 20 10
  857.5849 20 10
//