ACCESSION: MSBNK-RIKEN_IMS-LQA00169
RECORD_TITLE: PC(20:2/12-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$NAME: PC(20:2/12-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₈H₈₄NO₉P
CH$EXACT_MASS: 849.588367
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCCC
CH$IUPAC: InChI=1S/C48H84NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-27-31-35-39-47(51)55-43-46(44-57-59(53,54)56-42-41-49(3,4)5)58-48(52)40-36-32-28-25-24-26-30-34-38-45(50)37-33-29-13-11-9-7-2/h14-15,17-18,25-26,28-30,33-34,38,45-46,50H,6-13,16,19-24,27,31-32,35-37,39-44H2,1-5H3/b15-14-,18-17-,28-25-,30-26-,33-29-,38-34+
CH$LINK: INCHIKEY IEYLQSZTJRFFRA-GYKGAICBSA-N
CH$LINK: PUBCHEM CID:134737748

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$FOCUSED_ION: PRECURSOR_M/Z 908.6022228
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-001i-0003000091-2c573759d1e53c9a536e
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
  126.9945 12 72
  126.9977 12 72
  126.9993 12 72
  127.0008 12 72
  179.1031 48 287
  179.105 24 144
  179.1069 12 72
  179.1087 12 72
  179.1125 12 72
  179.1144 12 72
  224.0624 12 72
  224.0645 12 72
  224.0708 12 72
  257.2266 12 72
  257.2289 12 72
  301.2003 12 72
  301.2173 12 72
  301.2222 12 72
  301.2246 12 72
  301.2271 12 72
  301.2319 12 72
  307.2352 12 72
  307.2499 12 72
  307.2524 24 144
  307.2549 12 72
  307.2573 36 215
  307.2598 24 144
  307.2622 48 287
  307.2647 36 215
  307.2671 24 144
  307.2769 12 72
  307.2868 12 72
  319.2113 12 72
  319.2138 12 72
  319.2188 36 215
  319.2213 92 550
  319.2238 36 215
  319.2263 48 287
  319.2289 71 425
  319.2314 36 215
  319.2339 24 144
  319.2364 36 215
  319.2389 12 72
  319.2414 12 72
  319.2489 12 72
  319.2514 12 72
  464.7392 12 72
  464.7634 12 72
  522.4413 12 72
  522.4478 12 72
  532.3359 12 72
  532.3391 12 72
  532.3618 12 72
  544.2913 12 72
  544.3011 12 72
  554.2443 12 72
  554.2806 12 72
  749.3305 12 72
  749.3574 12 72
  761.4111 12 72
  761.4769 12 72
  763.4752 12 72
  763.4791 24 144
  763.5024 12 72
  763.514 12 72
  766.5204 12 72
  766.5399 12 72
  779.4781 12 72
  779.4938 12 72
  779.4977 12 72
  816.5484 24 144
  816.5564 12 72
  830.5469 12 72
  830.551 12 72
  834.4885 12 72
  834.5209 24 144
  834.525 12 72
  834.529 12 72
  834.5331 65 389
  834.5371 12 72
  834.5411 100 598
  834.5452 97 580
  834.5493 146 873
  834.5533 115 688
  834.5574 167 999
  834.5614 121 724
  834.5655 159 951
  834.5695 143 855
  834.5735 103 616
  834.5776 77 461
  834.5817 88 526
  834.5858 77 461
  834.5898 12 72
  834.5938 67 401
  834.5979 79 473
  834.6019 36 215
  834.61 36 215
  834.6141 12 72
  834.6182 12 72
  834.6222 12 72
  834.6262 12 72
  834.6749 12 72
  834.7478 12 72
  848.5249 12 72
  848.5903 12 72
  848.6189 12 72
  849.4935 12 72
  849.5016 12 72
  849.5139 12 72
  849.518 12 72
  849.5221 12 72
  849.5425 12 72
  908.528 12 72
  908.5407 12 72
  908.5703 12 72
  908.5745 12 72
  908.583 12 72
  908.5957 36 215
  908.5999 68 407
  908.6041 24 144
  908.6084 36 215
  908.6126 12 72
  908.6168 12 72
  908.621 12 72
  908.6253 36 215
  908.6295 36 215
  908.6337 24 144
  908.6506 12 72
//