MassBank Record: MSBNK-RIKEN_IMS-LQA00149
ACCESSION: MSBNK-RIKEN_IMS-LQA00149
RECORD_TITLE: PC(18:1e/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$NAME: PC(18:1e/14,15-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H84NO8P
CH$EXACT_MASS: 809.593452
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
//