ACCESSION: MSBNK-RIKEN_IMS-LQA00168
RECORD_TITLE: PC(20:1/12-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$NAME: PC(20:1/12-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₈H₈₄NO₉P
CH$EXACT_MASS: 849.588367
CH$SMILES: CCCCCCCC\C=C/CCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC
CH$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/h9,11,17-18,25-26,28-30,33-34,38,45-46,50H,6-8,10,12-16,19-24,27,31-32,35-37,39-44H2,1-5H3/b11-9-,18-17-,28-25-,30-26-,33-29-,38-34+
CH$LINK: INCHIKEY SCOLQBCIAVYLFN-LMDFTMITSA-N
CH$LINK: PUBCHEM CID:134766087

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$SPLASH: splash10-001i-0012000091-446578c07f546e478e66
PK$NUM_PEAK: 153
PK$PEAK: m/z int. rel.int.
  135.115 12 35
  135.1232 12 35
  179.096 12 35
  179.0979 12 35
  179.0997 12 35
  179.1073 12 35
  179.1091 24 69
  179.111 12 35
  179.1148 12 35
  179.1166 12 35
  180.1129 12 35
  180.1204 12 35
  208.106 12 35
  208.108 24 69
  208.1141 12 35
  255.1954 12 35
  255.2044 12 35
  255.2156 12 35
  281.226 12 35
  281.2401 48 138
  281.2424 24 69
  281.2448 36 104
  281.2471 60 173
  281.2495 12 35
  281.2519 24 69
  281.2589 24 69
  281.2613 12 35
  299.1913 12 35
  299.1937 12 35
  299.1985 12 35
  299.201 36 104
  299.2034 12 35
  309.2624 12 35
  309.2649 24 69
  309.2673 36 104
  309.2698 24 69
  309.2722 48 138
  309.2747 24 69
  309.2772 66 190
  309.2797 60 173
  309.2821 36 104
  309.2846 24 69
  309.2895 24 69
  309.292 24 69
  309.2945 24 69
  309.3068 12 35
  309.3389 12 35
  317.198 36 104
  317.2005 36 104
  317.203 60 173
  317.2055 79 227
  317.208 36 104
  317.2105 68 196
  317.213 67 193
  317.2155 73 210
  317.218 67 193
  317.2205 48 138
  317.223 24 69
  317.2279 12 35
  317.2329 12 35
  327.2227 12 35
  327.2252 12 35
  327.2278 12 35
  327.2379 12 35
  327.2404 24 69
  327.248 12 35
  331.2308 12 35
  331.2359 12 35
  464.1538 12 35
  464.187 12 35
  473.3057 12 35
  473.3087 12 35
  516.331 12 35
  516.3438 12 35
  516.3501 12 35
  534.3387 12 35
  534.3419 24 69
  534.3452 12 35
  534.3516 24 69
  534.3549 24 69
  534.3582 12 35
  534.3646 24 69
  534.3809 12 35
  763.4729 12 35
  763.4884 12 35
  763.4962 12 35
  763.5 12 35
  763.5039 12 35
  763.5117 12 35
  763.5194 24 69
  834.5023 12 35
  834.5063 12 35
  834.5145 24 69
  834.5185 12 35
  834.5266 47 135
  834.5306 47 135
  834.5347 47 135
  834.5388 83 239
  834.5428 80 230
  834.5469 161 464
  834.5509 225 648
  834.555 206 593
  834.559 310 892
  834.5631 198 570
  834.5671 347 999
  834.5712 217 625
  834.5753 304 875
  834.5793 267 769
  834.5834 137 394
  834.5874 140 403
  834.5914 121 348
  834.5955 107 308
  834.5995 59 170
  834.6036 66 190
  834.6077 47 135
  834.6117 47 135
  834.6158 36 104
  834.6198 24 69
  834.6238 12 35
  834.6401 12 35
  848.5593 24 69
  848.5634 12 35
  848.5797 12 35
  848.5838 12 35
  848.6042 12 35
  849.5034 12 35
  849.5197 12 35
  849.532 12 35
  849.536 12 35
  849.5443 24 69
  908.4833 12 35
  908.5298 24 69
  908.5425 12 35
  908.5468 12 35
  908.551 12 35
  908.5552 12 35
  908.5637 12 35
  908.5679 36 104
  908.5721 24 69
  908.5764 36 104
  908.5806 48 138
  908.5848 36 104
  908.5891 24 69
  908.5933 24 69
  908.5975 60 173
  908.6017 82 236
  908.606 60 173
  908.6102 24 69
  908.6144 48 138
  908.6187 48 138
  908.6229 24 69
  908.6313 12 35
  908.6356 24 69
//