ACCESSION: MSBNK-RIKEN_IMS-LQA00071
RECORD_TITLE: PC(16:0e/8,9-EET); 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$NAME: PC(16:0e/8,9-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₈₂NO₈P
CH$EXACT_MASS: 783.577802
CH$SMILES: CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-17-18-19-20-22-24-28-32-37-49-39-41(40-51-54(47,48)50-38-36-45(3,4)5)52-44(46)35-31-27-26-30-34-43-42(53-43)33-29-25-23-21-15-13-11-9-7-2/h15,21,25-26,29-30,41-43H,6-14,16-20,22-24,27-28,31-40H2,1-5H3/b21-15-,29-25-,30-26-
CH$LINK: INCHIKEY UPFGBRNWZOZZLF-GOQFZNFASA-N
CH$LINK: PUBCHEM CID:134771141

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$FOCUSED_ION: PRECURSOR_M/Z 842.5916581
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-014i-0002100910-0336b6e3d9386b803291
PK$NUM_PEAK: 229
PK$PEAK: m/z int. rel.int.
  78.95779 31 30
  127.0734 31 30
  127.0782 20 19
  127.0798 20 19
  155.0674 20 19
  155.0692 20 19
  155.0709 31 30
  155.0727 41 40
  155.0744 20 19
  163.1505 20 19
  163.1541 20 19
  167.0593 31 30
  167.0665 31 30
  167.0684 20 19
  167.072 20 19
  167.0757 31 30
  179.1387 20 19
  181.091 20 19
  241.0144 20 19
  257.2158 71 69
  257.2181 20 19
  257.2203 41 40
  257.2226 31 30
  257.2249 31 30
  257.2271 41 40
  257.2317 51 50
  257.2339 31 30
  257.243 20 19
  257.2452 20 19
  275.2325 20 19
  275.2372 31 30
  275.2418 20 19
  281.2576 20 19
  301.1893 20 19
  301.1966 20 19
  301.1991 20 19
  301.204 20 19
  301.2065 41 40
  301.2089 31 30
  301.2113 20 19
  301.2138 31 30
  301.2162 51 50
  301.2187 31 30
  301.2211 61 59
  301.2236 20 19
  303.2276 20 19
  303.2301 20 19
  303.235 31 30
  303.2374 31 30
  303.2423 20 19
  303.2473 20 19
  318.2116 21 20
  318.4205 21 20
  319.1965 31 30
  319.199 20 19
  319.2015 53 52
  319.204 51 50
  319.2066 41 40
  319.2091 93 90
  319.2116 178 173
  319.2141 135 131
  319.2166 232 225
  319.2192 316 307
  319.2217 294 286
  319.2242 409 397
  319.2267 323 314
  319.2292 345 335
  319.2318 260 253
  319.2343 188 183
  319.2368 188 183
  319.2393 125 121
  319.2419 135 131
  319.2444 103 100
  319.2469 94 91
  319.2494 41 40
  319.252 31 30
  319.2545 11 11
  319.2595 20 19
  320.2359 20 19
  377.2339 20 19
  377.2421 11 11
  377.2449 20 19
  377.2476 20 19
  377.2503 31 30
  377.2531 20 19
  377.2558 31 30
  377.2585 31 30
  448.2971 20 19
  448.3031 20 19
  448.3091 20 19
  448.3151 20 19
  448.3181 20 19
  448.324 20 19
  448.327 51 50
  448.33 31 30
  448.333 20 19
  448.336 41 40
  448.339 41 40
  466.2974 20 19
  466.3065 51 50
  466.3096 51 50
  466.3126 51 50
  466.3157 112 109
  466.3187 51 50
  466.3218 92 89
  466.3248 153 149
  466.3279 163 158
  466.3309 184 179
  466.334 224 218
  466.337 122 119
  466.3401 194 189
  466.3431 133 129
  466.3462 92 89
  466.3492 31 30
  466.3522 51 50
  466.3553 51 50
  466.3583 20 19
  466.3614 31 30
  466.3644 20 19
  539.3056 20 19
  682.5248 20 19
  697.4833 20 19
  760.5294 22 21
  766.1312 20 19
  766.1351 20 19
  766.1859 31 30
  768.4802 20 19
  768.488 31 30
  768.4919 31 30
  768.4958 53 52
  768.4998 98 95
  768.5037 32 31
  768.5076 77 75
  768.5115 155 151
  768.5154 144 140
  768.5193 177 172
  768.5232 264 257
  768.5271 269 261
  768.531 382 371
  768.5349 614 597
  768.5389 393 382
  768.5428 1028 999
  768.5467 809 786
  768.5506 857 833
  768.5545 721 701
  768.5584 722 702
  768.5623 741 720
  768.5662 641 623
  768.5701 843 819
  768.574 764 742
  768.5779 628 610
  768.5819 503 489
  768.5858 505 491
  768.5897 257 250
  768.5936 325 316
  768.5975 214 208
  768.6014 248 241
  768.6053 146 142
  768.6093 78 76
  768.6132 101 98
  768.6171 45 44
  768.6249 67 65
  768.6288 45 44
  768.6328 20 19
  768.6406 32 31
  769.5092 20 19
  769.5523 20 19
  769.5601 31 30
  769.5836 20 19
  769.5914 20 19
  769.6031 20 19
  774.5745 20 19
  782.4679 20 19
  782.4797 20 19
  782.5034 20 19
  782.535 20 19
  783.5339 41 40
  842.512 20 19
  842.5201 41 40
  842.5283 31 30
  842.5406 20 19
  842.5447 20 19
  842.5488 31 30
  842.557 41 40
  842.5611 31 30
  842.5652 41 40
  842.5693 92 89
  842.5734 102 99
  842.5775 41 40
  842.5816 51 50
  842.5857 61 59
  842.5898 92 89
  842.5939 51 50
  842.598 61 59
  842.6021 31 30
  842.6061 31 30
  842.6103 51 50
  842.6144 71 69
  842.6185 61 59
  842.6226 41 40
  842.6266 61 59
  842.6389 31 30
  842.643 20 19
  842.6472 31 30
  842.6676 20 19
  843.487 31 30
  843.5034 20 19
  843.5074 20 19
  843.5116 20 19
  843.5157 20 19
  843.5198 41 40
  843.5239 61 59
  843.528 61 59
  843.532 41 40
  843.5361 31 30
  843.5402 92 89
  843.5444 82 80
  843.5485 41 40
  843.5526 82 80
  843.5566 71 69
  843.5607 82 80
  843.5648 82 80
  843.569 92 89
  843.5731 61 59
  843.5771 41 40
  843.5812 20 19
  843.5853 41 40
  843.5935 31 30
  843.6017 20 19
//