ACCESSION: MSBNK-RIKEN_IMS-LQA00070
RECORD_TITLE: PC(16:0e/7-HDoHE); LC-ESI-QTOF; MS2
DATE: 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$NAME: PC(16:0e/7-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₂NO₈P
CH$EXACT_MASS: 808.137
CH$SMILES: CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-35-40-52-42-45(43-54-56(50,51)53-41-39-47(3,4)5)55-46(49)38-34-31-33-37-44(48)36-32-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,31-33,36,44-45,48H,6-8,10,12-14,16,18-20,22,24-26,28,30,34-35,37-43H2,1-5H3/b11-9-,17-15-,23-21-,29-27-,33-31-,36-32+
CH$LINK: INCHIKEY BRCPTBXXJSIHAE-QIJCGPBQSA-N
CH$LINK: PUBCHEM CID:134722050

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$SPLASH: splash10-0006-0000000900-4d01edb85c5db3609f2c
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
  113.0618 20 30
  141.0487 20 30
  141.0504 20 30
  141.0554 20 30
  141.0571 20 30
  201.1586 20 30
  201.1606 20 30
  201.1626 31 46
  201.1646 41 61
  201.1666 31 46
  245.1837 20 30
  281.2106 31 46
  281.213 31 46
  281.2154 31 46
  281.2177 61 91
  281.2201 31 46
  281.2224 41 61
  281.2248 31 46
  281.2272 51 76
  281.2296 41 61
  281.2319 51 76
  281.2343 61 91
  281.2367 61 91
  281.239 41 61
  281.2414 31 46
  281.2509 20 30
  325.2067 20 30
  325.2093 20 30
  325.2118 20 30
  325.2144 20 30
  325.2169 31 46
  325.222 20 30
  343.1991 20 30
  343.2069 20 30
  343.2122 31 46
  343.2148 41 61
  343.2174 71 106
  343.22 112 166
  343.2226 82 122
  343.2253 71 106
  343.2279 82 122
  343.2305 71 106
  343.2331 61 91
  343.2357 41 61
  343.2383 82 122
  343.2409 31 46
  343.2435 20 30
  343.2488 20 30
  377.2422 20 30
  448.303 20 30
  448.312 20 30
  448.315 41 61
  448.318 20 30
  448.3239 31 46
  448.3329 20 30
  466.3064 31 46
  466.3094 51 76
  466.3125 41 61
  466.3186 51 76
  466.3216 31 46
  466.3247 61 91
  466.3277 71 106
  466.3307 92 137
  466.3338 92 137
  466.3399 71 106
  466.343 51 76
  466.346 82 122
  466.3643 20 30
  705.5057 21 31
  721.4666 20 30
  747.5064 20 30
  792.476 21 31
  792.4879 72 107
  792.4919 62 92
  792.4958 61 91
  792.4999 94 140
  792.5038 52 77
  792.5078 73 109
  792.5118 162 241
  792.5157 130 193
  792.5197 217 323
  792.5237 218 324
  792.5276 153 227
  792.5316 418 621
  792.5356 364 541
  792.5396 419 623
  792.5436 407 605
  792.5475 571 849
  792.5515 528 785
  792.5555 639 950
  792.5594 663 986
  792.5634 672 999
  792.5674 648 963
  792.5714 582 865
  792.5753 374 556
  792.5793 383 569
  792.5833 242 360
  792.5872 307 456
  792.5912 198 294
  792.5952 132 196
  792.5992 155 230
  792.6031 109 162
  792.6071 132 196
  792.6111 133 198
  792.6151 44 65
  792.619 11 16
  792.6309 11 16
  792.6349 21 31
  792.6508 11 16
  793.5369 20 30
  793.5449 31 46
  793.5528 31 46
  793.5568 31 46
  793.5607 20 30
  793.5727 20 30
  793.5886 20 30
  793.5925 31 46
  806.5592 20 30
  807.5292 20 30
  866.5189 20 30
  866.5272 20 30
  866.5396 20 30
  866.5479 31 46
  866.5521 31 46
  866.5562 31 46
  866.5645 41 61
  866.5687 31 46
  866.5728 20 30
  866.5811 41 61
  866.5853 31 46
  866.5894 41 61
  866.5936 51 76
  866.5978 20 30
  866.6019 31 46
  866.6102 31 46
  866.6144 31 46
  866.6185 20 30
  866.6227 41 61
  866.6393 20 30
  866.6767 20 30
  867.5242 20 30
  867.5284 20 30
  867.5409 20 30
  867.545 41 61
  867.5533 20 30
  867.5825 20 30
  867.624 20 30
//