ACCESSION: MSBNK-RIKEN_IMS-LQA00149
RECORD_TITLE: PC(18:1e/14,15-EET); LC-ESI-QTOF; MS2
DATE: 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$NAME: PC(18:1e/14,15-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₄NO₈P
CH$EXACT_MASS: 810.153
CH$SMILES: CCCCCCCCCCCCCCCC\C=C/OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1CCCCC
CH$IUPAC: InChI=1S/C46H84NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-21-24-27-30-34-39-51-41-43(42-53-56(49,50)52-40-38-47(3,4)5)54-46(48)37-33-29-26-23-20-19-22-25-28-32-36-45-44(55-45)35-31-9-7-2/h19,22-23,26,28,32,34,39,43-45H,6-18,20-21,24-25,27,29-31,33,35-38,40-42H2,1-5H3/b22-19-,26-23-,32-28-,39-34-
CH$LINK: INCHIKEY OQOWRFGSUXPSKV-OMEQNMGYSA-N
CH$LINK: PUBCHEM CID:134756090

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$FOCUSED_ION: PRECURSOR_M/Z 868.6073082
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0006-0002100910-5f53f414c378bc30a661
PK$NUM_PEAK: 200
PK$PEAK: m/z int. rel.int.
  113.0987 20 24
  113.1002 20 24
  151.1497 20 24
  175.1425 20 24
  175.1443 31 38
  175.1462 20 24
  175.1481 31 38
  175.1574 31 38
  203.1782 31 38
  203.1963 20 24
  207.1352 31 38
  219.1308 41 50
  219.1329 61 74
  219.1349 20 24
  219.137 31 38
  219.1391 92 112
  219.1412 71 86
  219.1433 71 86
  219.1454 31 38
  219.1496 20 24
  219.1537 20 24
  221.151 20 24
  221.1594 20 24
  257.2112 20 24
  257.2134 20 24
  257.2157 31 38
  257.2179 31 38
  257.2202 41 50
  257.2225 31 38
  257.2247 51 62
  257.2292 41 50
  257.2315 20 24
  257.2338 61 74
  257.2361 31 38
  257.2428 20 24
  275.2323 20 24
  275.2393 20 24
  275.2417 20 24
  301.1989 20 24
  301.2014 31 38
  301.2038 31 38
  301.2063 41 50
  301.2087 51 62
  301.2112 92 112
  301.2136 92 112
  301.2161 71 86
  301.2185 61 74
  301.2209 71 86
  301.2234 112 136
  301.2259 31 38
  301.2307 31 38
  301.2332 41 50
  301.2405 21 26
  302.2258 31 38
  319.1988 20 24
  319.2013 31 38
  319.2038 103 125
  319.2064 51 62
  319.2089 63 77
  319.2114 73 89
  319.2139 199 242
  319.2165 200 243
  319.219 167 203
  319.2215 177 215
  319.224 304 370
  319.2265 270 329
  319.2291 239 291
  319.2316 260 316
  319.2341 218 265
  319.2366 280 341
  319.2391 144 175
  319.2417 72 88
  319.2442 83 101
  319.2467 31 38
  319.2492 20 24
  319.2517 31 38
  319.2543 41 50
  403.2551 20 24
  403.2665 20 24
  403.2721 20 24
  421.2654 20 24
  474.3262 31 38
  474.3323 61 74
  474.3354 20 24
  474.3416 41 50
  474.3446 51 62
  474.3477 31 38
  474.3508 41 50
  492.3136 20 24
  492.323 51 62
  492.3261 61 74
  492.3293 61 74
  492.3324 61 74
  492.3355 92 112
  492.3387 122 148
  492.3418 92 112
  492.3449 163 198
  492.348 102 124
  492.3512 92 112
  492.3543 61 74
  492.3574 92 112
  492.3606 82 100
  492.3637 51 62
  492.3668 31 38
  492.37 41 50
  492.3731 31 38
  492.3793 20 24
  786.5219 21 26
  794.4956 20 24
  794.4996 21 26
  794.5036 52 63
  794.5076 31 38
  794.5115 86 105
  794.5155 54 66
  794.5195 77 94
  794.5234 97 118
  794.5275 132 161
  794.5314 241 293
  794.5354 264 321
  794.5394 321 391
  794.5433 442 538
  794.5473 322 392
  794.5513 399 486
  794.5553 523 636
  794.5593 649 790
  794.5632 695 846
  794.5672 506 616
  794.5712 752 915
  794.5752 821 999
  794.5792 755 919
  794.5831 672 818
  794.5871 573 697
  794.5911 671 816
  794.595 646 786
  794.5991 503 612
  794.603 539 656
  794.607 378 460
  794.611 354 431
  794.6149 155 189
  794.6189 112 136
  794.6229 145 176
  794.6269 101 123
  794.6309 77 94
  794.6348 100 122
  794.6388 44 54
  794.6428 22 27
  794.6468 11 13
  794.6547 21 26
  794.6587 32 39
  794.7502 11 13
  795.53 20 24
  795.538 20 24
  795.5658 31 38
  795.5738 20 24
  795.5817 20 24
  795.5937 31 38
  795.5977 41 50
  795.6096 31 38
  795.6176 20 24
  809.5358 20 24
  868.4977 20 24
  868.506 82 100
  868.5143 31 38
  868.5226 20 24
  868.5269 82 100
  868.531 71 86
  868.5352 92 112
  868.5393 82 100
  868.5435 92 112
  868.5476 61 74
  868.5518 71 86
  868.556 82 100
  868.5601 61 74
  868.5643 31 38
  868.5684 92 112
  868.5726 31 38
  868.5767 82 100
  868.5809 71 86
  868.585 82 100
  868.5892 122 148
  868.5934 82 100
  868.5975 71 86
  868.6017 82 100
  868.6058 133 162
  868.61 31 38
  868.6141 41 50
  868.6183 51 62
  868.6225 41 50
  868.6266 51 62
  868.6308 92 112
  868.6349 51 62
  868.6391 61 74
  868.6432 41 50
  868.6474 31 38
  868.6516 31 38
  868.6558 31 38
  868.6724 20 24
  869.5376 20 24
  869.5583 31 38
  869.5917 20 24
//