ACCESSION: MSBNK-RIKEN_IMS-LQA00056
RECORD_TITLE: PC(16:0e/14,15-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$NAME: PC(16:0e/14,15-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₈₂NO₈P
CH$EXACT_MASS: 783.577802
CH$SMILES: CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1CCCCC
CH$IUPAC: InChI=1S/C44H82NO8P/c1-6-8-10-11-12-13-14-15-16-19-22-25-28-32-37-49-39-41(40-51-54(47,48)50-38-36-45(3,4)5)52-44(46)35-31-27-24-21-18-17-20-23-26-30-34-43-42(53-43)33-29-9-7-2/h17,20-21,24,26,30,41-43H,6-16,18-19,22-23,25,27-29,31-40H2,1-5H3/b20-17-,24-21-,30-26-
CH$LINK: INCHIKEY NMKCCEHYPWXWLG-ATTOZUNXSA-N
CH$LINK: PUBCHEM CID:134752844

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$SPLASH: splash10-014i-0003100910-1f2f14b5382896df67e5
PK$NUM_PEAK: 295
PK$PEAK: m/z int. rel.int.
  99.08566 20 12
  113.095 20 12
  113.0981 20 12
  113.0995 20 12
  113.1011 31 19
  113.1071 20 12
  121.1068 20 12
  121.1083 20 12
  121.1099 20 12
  129.0943 20 12
  168.0409 20 12
  175.1416 31 19
  175.1434 41 25
  175.1472 92 56
  175.149 31 19
  175.1509 92 56
  175.1528 41 25
  175.1546 31 19
  175.1565 41 25
  193.1299 20 12
  203.1751 20 12
  203.1771 20 12
  203.1812 20 12
  203.1872 20 12
  203.1892 20 12
  205.1125 20 12
  207.1382 20 12
  207.1443 20 12
  219.1275 61 37
  219.1296 31 19
  219.1317 82 50
  219.1338 102 62
  219.1359 112 68
  219.138 71 43
  219.1401 133 81
  219.1422 102 62
  219.1443 143 87
  219.1463 71 43
  219.1484 41 25
  219.1505 31 19
  219.1547 31 19
  219.1568 41 25
  221.1561 20 12
  245.1973 20 12
  257.2098 20 12
  257.2144 51 31
  257.2166 41 25
  257.2189 71 43
  257.2211 20 12
  257.2234 41 25
  257.2256 143 87
  257.2279 163 99
  257.2302 112 68
  257.2325 112 68
  257.2347 133 81
  257.237 51 31
  257.2415 31 19
  257.2438 31 19
  257.2483 41 25
  257.2574 20 12
  275.2192 20 12
  275.2332 31 19
  275.2356 41 25
  275.2403 31 19
  275.2426 51 31
  275.252 31 19
  281.2465 20 12
  281.2513 20 12
  281.2583 20 12
  301.1949 20 12
  301.1974 41 25
  301.1998 41 25
  301.2047 82 50
  301.2072 163 99
  301.2096 184 112
  301.2121 112 68
  301.2145 224 136
  301.2169 163 99
  301.2194 275 167
  301.2219 133 81
  301.2243 82 50
  301.2267 92 56
  301.2292 92 56
  301.2317 31 19
  301.2341 31 19
  301.2365 31 19
  301.239 20 12
  301.2439 20 12
  309.0173 21 13
  317.2113 21 13
  318.2224 21 13
  318.2299 21 13
  318.235 21 13
  318.2601 21 13
  319.1997 31 19
  319.2022 52 32
  319.2047 53 32
  319.2072 105 64
  319.2098 95 58
  319.2123 139 85
  319.2148 278 169
  319.2173 344 209
  319.2198 407 248
  319.2224 678 412
  319.2249 495 301
  319.2274 612 372
  319.2299 689 419
  319.2325 464 282
  319.235 496 302
  319.2375 441 268
  319.24 333 203
  319.2426 312 190
  319.2451 118 72
  319.2476 130 79
  319.2501 76 46
  319.2526 32 19
  319.2552 22 13
  319.2577 43 26
  319.2602 11 7
  319.2753 11 7
  319.2804 11 7
  319.694 11 7
  319.8933 11 7
  320.2467 20 12
  320.2492 20 12
  323.0023 11 7
  377.2262 31 19
  377.2345 31 19
  377.24 20 12
  377.2454 31 19
  377.2482 71 43
  377.2509 31 19
  377.2564 31 19
  377.2591 20 12
  377.2619 31 19
  378.2409 20 12
  448.3005 31 19
  448.3035 31 19
  448.3065 51 31
  448.3095 51 31
  448.3125 71 43
  448.3155 61 37
  448.3184 61 37
  448.3214 51 31
  448.3244 71 43
  448.3274 41 25
  448.3304 71 43
  448.3334 61 37
  448.3364 20 12
  448.3394 41 25
  448.3423 83 50
  449.3318 21 13
  455.0595 21 13
  464.8699 21 13
  466.2916 21 13
  466.2947 20 12
  466.2977 21 13
  466.3008 103 63
  466.3038 52 32
  466.3069 103 63
  466.3099 134 82
  466.313 249 151
  466.316 155 94
  466.3191 321 195
  466.3221 208 127
  466.3252 239 145
  466.3282 334 203
  466.3312 282 172
  466.3343 241 147
  466.3373 292 178
  466.3404 189 115
  466.3434 146 89
  466.3465 259 158
  466.3495 102 62
  466.3526 83 50
  466.3556 41 25
  466.3587 52 32
  466.3617 41 25
  466.3739 20 12
  467.3312 31 19
  467.3495 11 7
  697.468 20 12
  698.4745 20 12
  760.5211 31 19
  760.5249 20 12
  760.5405 20 12
  760.556 20 12
  760.5599 31 19
  760.5638 20 12
  760.5716 20 12
  760.5755 20 12
  766.1228 20 12
  766.158 31 19
  766.1736 20 12
  768.4796 43 26
  768.4952 46 28
  768.4991 78 47
  768.5031 102 62
  768.507 196 119
  768.5109 239 145
  768.5148 344 209
  768.5187 402 245
  768.5226 596 363
  768.5265 700 426
  768.5304 780 475
  768.5343 979 596
  768.5383 1158 705
  768.5422 1299 790
  768.5461 1319 802
  768.55 1284 781
  768.5539 1558 948
  768.5578 1642 999
  768.5617 1633 994
  768.5656 1416 862
  768.5695 1576 959
  768.5734 1370 834
  768.5773 1320 803
  768.5813 1010 614
  768.5852 912 555
  768.5891 1026 624
  768.593 645 392
  768.5969 480 292
  768.6008 308 187
  768.6047 331 201
  768.6086 137 83
  768.6125 162 99
  768.6165 62 38
  768.6204 86 52
  768.6243 12 7
  768.6282 83 50
  768.6321 36 22
  768.636 24 15
  768.64 22 13
  768.6439 20 12
  769.5086 31 19
  769.5203 35 21
  769.536 20 12
  769.5399 20 12
  769.5438 20 12
  769.5477 20 12
  769.5556 41 25
  769.5595 41 25
  769.5634 41 25
  769.5673 31 19
  769.5751 20 12
  769.583 41 25
  769.5908 20 12
  769.5947 31 19
  769.6104 20 12
  783.4661 20 12
  783.4937 31 19
  783.5095 20 12
  783.5253 51 31
  783.5372 20 12
  783.549 31 19
  842.4661 20 12
  842.4865 20 12
  842.4906 31 19
  842.4947 20 12
  842.5029 31 19
  842.5111 51 31
  842.5152 92 56
  842.5193 82 50
  842.5234 133 81
  842.5275 71 43
  842.5316 103 63
  842.5356 92 56
  842.5397 51 31
  842.5439 41 25
  842.548 123 75
  842.5521 175 106
  842.5562 205 125
  842.5602 51 31
  842.5643 175 106
  842.5684 51 31
  842.5725 144 88
  842.5766 113 69
  842.5807 154 94
  842.5848 82 50
  842.5889 71 43
  842.593 102 62
  842.5971 163 99
  842.6012 102 62
  842.6053 92 56
  842.6094 153 93
  842.6135 122 74
  842.6176 71 43
  842.6217 71 43
  842.6258 71 43
  842.6299 31 19
  842.634 102 62
  842.6422 20 12
  842.6462 20 12
  842.6586 31 19
  843.5886 20 12
//