ACCESSION: MSBNK-RIKEN_IMS-LQA00059
RECORD_TITLE: PC(16:0e/15-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$NAME: PC(16:0e/15-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₈₀NO₈P
CH$EXACT_MASS: 781.562152
CH$SMILES: CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CC(O)\C=C\C=C/CC
CH$IUPAC: InChI=1S/C44H80NO8P/c1-6-8-10-12-13-14-15-16-17-20-23-26-29-33-38-50-40-43(41-52-54(48,49)51-39-37-45(3,4)5)53-44(47)36-32-28-25-22-19-18-21-24-27-31-35-42(46)34-30-11-9-7-2/h9,11,18,21-22,25,27,30-31,34,42-43,46H,6-8,10,12-17,19-20,23-24,26,28-29,32-33,35-41H2,1-5H3/b11-9-,21-18-,25-22-,31-27-,34-30+
CH$LINK: INCHIKEY GNFCRQUJTIOSKP-WZPBCSOYSA-N
CH$LINK: PUBCHEM CID:134733008

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$FOCUSED_ION: PRECURSOR_M/Z 840.576008
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-014i-0011000900-e6f59ed037ef17eb622f
PK$NUM_PEAK: 225
PK$PEAK: m/z int. rel.int.
  121.1033 20 17
  121.1126 20 17
  149.1292 20 17
  175.1449 20 17
  175.1467 51 44
  175.1486 51 44
  175.1505 82 71
  175.1542 20 17
  201.1605 20 17
  203.1445 20 17
  219.1251 31 27
  219.1272 20 17
  219.1292 31 27
  219.1313 31 27
  219.1334 82 71
  219.1355 71 61
  219.1376 82 71
  219.1397 71 61
  219.1418 82 71
  219.1439 71 61
  219.146 20 17
  219.148 71 61
  219.1522 20 17
  247.1273 20 17
  247.1318 41 35
  247.1362 20 17
  248.1354 20 17
  248.1376 31 27
  248.1443 20 17
  248.1465 20 17
  255.1949 20 17
  255.1972 31 27
  255.1995 20 17
  255.2017 41 35
  255.204 31 27
  255.2062 20 17
  255.2085 82 71
  255.2107 71 61
  255.213 102 88
  255.2152 92 80
  255.2175 51 44
  255.2197 41 35
  255.222 20 17
  255.2265 20 17
  273.2328 31 27
  299.1851 20 17
  299.19 20 17
  299.1924 71 61
  299.1949 71 61
  299.1973 61 53
  299.1998 122 105
  299.2022 82 71
  299.2047 122 105
  299.2071 112 97
  299.2095 41 35
  299.212 20 17
  299.2144 51 44
  299.2193 51 44
  299.2315 21 18
  301.2264 21 18
  317.1784 21 18
  317.1834 21 18
  317.1859 42 36
  317.1884 52 45
  317.1909 21 18
  317.1935 116 100
  317.196 104 90
  317.1985 73 63
  317.201 178 154
  317.2035 357 309
  317.206 212 183
  317.2085 243 210
  317.211 365 315
  317.2135 241 208
  317.2161 302 261
  317.2186 324 280
  317.2211 156 135
  317.2236 198 171
  317.2261 82 71
  317.2286 83 72
  317.2311 84 73
  317.2336 52 45
  317.2361 20 17
  317.2387 20 17
  317.2412 11 10
  377.2315 20 17
  377.237 20 17
  377.2397 20 17
  377.2425 20 17
  377.2452 20 17
  377.248 20 17
  377.2562 20 17
  448.2944 20 17
  448.3034 20 17
  448.3064 20 17
  448.3153 20 17
  448.3183 20 17
  448.3213 20 17
  448.3243 31 27
  448.3273 41 35
  448.3333 31 27
  448.3392 20 17
  448.3422 20 17
  464.3102 20 17
  466.3037 41 35
  466.3068 20 17
  466.3129 71 61
  466.3159 112 97
  466.319 31 27
  466.322 61 53
  466.3251 153 132
  466.3281 92 80
  466.3311 82 71
  466.3342 143 124
  466.3372 133 115
  466.3403 71 61
  466.3434 61 53
  466.3464 41 35
  466.3494 51 44
  466.3525 41 35
  466.3555 31 27
  466.3586 20 17
  466.3616 20 17
  466.3647 51 44
  695.4315 20 17
  695.4464 20 17
  695.4612 41 35
  695.4687 31 27
  695.4724 20 17
  695.4761 31 27
  695.4799 20 17
  695.4836 41 35
  695.491 31 27
  696.4775 20 17
  721.4751 20 17
  764.1522 20 17
  766.4552 20 17
  766.4591 20 17
  766.463 21 18
  766.4708 52 45
  766.4747 21 18
  766.4786 44 38
  766.4825 87 75
  766.4865 124 107
  766.4904 166 143
  766.4943 68 59
  766.4982 251 217
  766.5021 168 145
  766.506 262 226
  766.5099 372 321
  766.5138 442 382
  766.5177 527 455
  766.5216 481 416
  766.5255 644 557
  766.5294 1156 999
  766.5333 957 827
  766.5372 883 763
  766.5411 1147 991
  766.545 1085 938
  766.549 914 790
  766.5529 1070 925
  766.5568 933 806
  766.5607 918 793
  766.5646 861 744
  766.5685 606 524
  766.5724 429 371
  766.5763 241 208
  766.5802 285 246
  766.5841 204 176
  766.588 192 166
  766.5919 170 147
  766.5958 147 127
  766.5997 55 48
  766.6036 34 29
  766.6075 56 48
  766.6115 45 39
  766.6154 23 20
  766.6193 32 28
  766.6232 11 10
  766.6388 11 10
  766.6505 20 17
  766.7052 12 10
  767.5298 20 17
  767.5337 20 17
  767.5415 20 17
  767.5493 31 27
  767.5532 20 17
  767.5572 42 36
  767.5767 31 27
  780.5388 31 27
  780.5507 20 17
  780.5585 31 27
  780.5625 20 17
  780.5861 20 17
  780.5901 31 27
  781.4694 20 17
  781.4971 20 17
  781.5049 20 17
  781.5286 20 17
  840.5183 20 17
  840.5306 31 27
  840.5347 31 27
  840.5428 20 17
  840.5469 20 17
  840.551 31 27
  840.5551 20 17
  840.5592 41 35
  840.5633 71 61
  840.5674 82 71
  840.5715 41 35
  840.5756 61 53
  840.5797 71 61
  840.5837 61 53
  840.5878 51 44
  840.592 41 35
  840.5961 51 44
  840.6002 51 44
  840.6042 71 61
  840.6083 20 17
  840.6124 41 35
  840.6165 51 44
  840.6288 31 27
  840.6451 20 17
  840.6697 20 17
  840.9438 20 17
//