ACCESSION: MSBNK-RIKEN_IMS-LQA00118
RECORD_TITLE: PC(18:0/18-HETE); 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$NAME: PC(18:0/18-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₄NO₉P
CH$EXACT_MASS: 825.588367
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC
CH$IUPAC: InChI=1S/C46H84NO9P/c1-6-8-9-10-11-12-13-14-15-19-22-25-28-31-34-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-35-32-29-26-23-20-17-16-18-21-24-27-30-33-36-43(48)7-2/h17-18,20-21,26-27,29-30,43-44,48H,6-16,19,22-25,28,31-42H2,1-5H3/b20-17-,21-18-,29-26-,30-27-
CH$LINK: INCHIKEY WFBLMHMNFFISSY-FTHRAJORSA-N
CH$LINK: PUBCHEM CID:134775570

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$FOCUSED_ION: PRECURSOR_M/Z 884.6022228
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-03di-0012000090-5758996440046545cf7a
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
  168.0425 20 44
  168.0461 20 44
  224.0696 20 44
  261.1714 20 44
  261.1737 20 44
  261.1829 20 44
  261.1874 41 89
  261.1897 20 44
  261.192 20 44
  261.1988 20 44
  275.2333 20 44
  283.2449 20 44
  283.2497 31 67
  283.2544 102 222
  283.2568 31 67
  283.2592 143 311
  283.2615 92 200
  283.2639 82 178
  283.2663 112 244
  283.2686 61 133
  283.271 71 155
  283.2734 31 67
  283.2758 71 155
  283.2781 71 155
  283.2805 51 111
  283.2829 31 67
  301.2049 20 44
  301.2098 20 44
  301.2196 41 89
  301.222 31 67
  301.2343 20 44
  319.2075 20 44
  319.21 41 89
  319.2126 92 200
  319.2151 51 111
  319.2176 163 355
  319.2201 133 289
  319.2226 153 333
  319.2252 224 488
  319.2277 153 333
  319.2302 133 289
  319.2327 194 422
  319.2352 184 400
  319.2378 163 355
  319.2403 92 200
  319.2428 41 89
  319.2453 51 111
  319.2478 31 67
  319.2504 20 44
  319.2529 20 44
  319.2554 20 44
  508.3253 20 44
  508.3317 20 44
  508.338 20 44
  508.3412 20 44
  508.3444 20 44
  508.3476 20 44
  508.3539 31 67
  508.3603 20 44
  508.3635 31 67
  720.4994 21 46
  802.4642 21 46
  810.4861 31 67
  810.5102 31 67
  810.5142 41 89
  810.5182 72 157
  810.5222 31 67
  810.5262 92 200
  810.5303 74 161
  810.5343 137 298
  810.5383 128 279
  810.5423 139 303
  810.5463 296 644
  810.5504 257 559
  810.5544 298 649
  810.5584 381 829
  810.5624 255 555
  810.5664 267 581
  810.5704 350 762
  810.5745 459 999
  810.5785 343 747
  810.5825 287 625
  810.5865 266 579
  810.5905 201 437
  810.5945 307 668
  810.5986 244 531
  810.6026 233 507
  810.6066 170 370
  810.6106 63 137
  810.6146 117 255
  810.6187 53 115
  810.6227 74 161
  810.6267 74 161
  810.6307 67 146
  810.6347 43 94
  810.6387 52 113
  810.6428 41 89
  810.6628 20 44
  811.563 20 44
  825.5505 20 44
  825.5586 20 44
  884.4825 20 44
  884.5203 31 67
  884.5286 31 67
  884.5328 20 44
  884.537 20 44
  884.5412 20 44
  884.5454 51 111
  884.5496 20 44
  884.5538 41 89
  884.558 20 44
  884.5622 51 111
  884.5664 31 67
  884.5706 51 111
  884.5748 41 89
  884.5832 31 67
  884.5874 41 89
  884.5916 61 133
  884.5958 31 67
  884.6 31 67
  884.6042 41 89
  884.6084 20 44
  884.6125 20 44
  884.6168 51 111
  884.621 31 67
  884.6252 61 133
  884.6293 41 89
  884.6378 61 133
  884.642 20 44
  884.6545 20 44
//