ACCESSION: MSBNK-RIKEN_IMS-LQA00051
RECORD_TITLE: PC(16:0e/10-HDoHE); 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$NAME: PC(16:0e/10-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₂NO₈P
CH$EXACT_MASS: 807.577802
CH$SMILES: CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-27-31-35-40-52-42-45(43-54-56(50,51)53-41-39-47(3,4)5)55-46(49)38-34-30-26-25-29-33-37-44(48)36-32-28-24-22-17-15-13-11-9-7-2/h9,11,15,17,24,26,28-30,32-33,36,44-45,48H,6-8,10,12-14,16,18-23,25,27,31,34-35,37-43H2,1-5H3/b11-9-,17-15-,28-24-,30-26-,33-29-,36-32+
CH$LINK: INCHIKEY UODIJNHBUXFAEQ-IKAKUIHTSA-N
CH$LINK: PUBCHEM CID:134771022

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$FOCUSED_ION: PRECURSOR_M/Z 866.5916581
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0006-0001000900-e3ccb7ae81393327a020
PK$NUM_PEAK: 155
PK$PEAK: m/z int. rel.int.
  153.0864 51 70
  153.0881 41 56
  153.0899 20 27
  153.0916 41 56
  153.0934 92 125
  153.0951 31 42
  153.0968 31 42
  153.0986 31 42
  161.1362 31 42
  161.138 20 27
  181.0889 41 56
  181.0946 20 27
  181.0965 20 27
  190.1345 20 27
  281.2124 61 83
  281.2148 31 42
  281.2171 61 83
  281.2195 61 83
  281.2218 41 56
  281.2242 51 70
  281.2266 51 70
  281.2289 51 70
  281.2313 20 27
  281.2337 41 56
  281.2361 31 42
  281.2384 20 27
  281.2408 31 42
  299.243 31 42
  325.2037 20 27
  325.2088 61 83
  325.2139 61 83
  325.2164 20 27
  325.2368 31 42
  343.2065 20 27
  343.2091 41 56
  343.2169 51 70
  343.2196 102 139
  343.2222 51 70
  343.2248 82 112
  343.2274 61 83
  343.23 153 209
  343.2326 71 97
  343.2353 92 125
  343.2379 61 83
  343.2405 92 125
  343.2431 51 70
  343.2457 31 42
  343.2509 31 42
  377.2337 20 27
  377.2391 31 42
  377.2501 20 27
  377.2528 31 42
  377.2583 20 27
  423.3096 20 27
  448.2999 31 42
  448.3089 20 27
  448.3119 20 27
  448.3238 20 27
  448.3298 20 27
  466.3094 61 83
  466.3155 71 97
  466.3185 41 56
  466.3216 92 125
  466.3246 61 83
  466.3276 71 97
  466.3307 61 83
  466.3337 61 83
  466.3368 31 42
  466.3398 51 70
  466.3429 61 83
  466.3459 71 97
  466.349 20 27
  466.3581 20 27
  466.3672 20 27
  721.4409 20 27
  721.475 20 27
  721.4826 31 42
  721.4978 20 27
  790.0403 20 27
  790.0641 21 29
  791.5441 21 29
  792.4852 31 42
  792.4931 71 97
  792.4971 31 42
  792.501 52 71
  792.505 21 29
  792.509 94 128
  792.5129 65 89
  792.5169 97 132
  792.5209 173 236
  792.5248 131 179
  792.5289 185 252
  792.5328 221 301
  792.5368 332 452
  792.5408 401 547
  792.5447 512 698
  792.5487 566 771
  792.5527 513 699
  792.5566 733 999
  792.5606 447 609
  792.5646 621 846
  792.5685 466 635
  792.5725 721 983
  792.5765 487 664
  792.5805 410 559
  792.5845 498 679
  792.5884 431 587
  792.5924 209 285
  792.5964 178 243
  792.6003 220 300
  792.6043 67 91
  792.6083 166 226
  792.6122 77 105
  792.6162 68 93
  792.6202 44 60
  792.6242 33 45
  792.6282 22 30
  792.6321 22 30
  792.7156 11 15
  793.5262 20 27
  793.55 20 27
  793.558 31 42
  793.5699 20 27
  793.5739 31 42
  806.5404 11 15
  806.5724 20 27
  807.5144 20 27
  807.5184 31 42
  807.5225 20 27
  808.5051 20 27
  866.5162 20 27
  866.5328 20 27
  866.5536 20 27
  866.5577 20 27
  866.5619 20 27
  866.5702 41 56
  866.5743 20 27
  866.5785 20 27
  866.5826 20 27
  866.5868 51 70
  866.5909 20 27
  866.5951 102 139
  866.5992 41 56
  866.6034 61 83
  866.6117 61 83
  866.6158 41 56
  866.62 31 42
  866.6241 41 56
  866.6284 41 56
  866.6325 20 27
  866.6367 31 42
  866.6408 31 42
  866.6533 20 27
  867.5507 20 27
  867.6089 20 27
//