ACCESSION: MSBNK-RIKEN_IMS-LQA00094
RECORD_TITLE: PC(16:1/7-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$NAME: PC(16:1/7-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₇₈NO₉P
CH$EXACT_MASS: 820.104
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H78NO9P/c1-6-8-10-12-14-16-18-20-22-24-26-28-31-35-43(48)36-32-30-34-38-46(50)56-44(42-55-57(51,52)54-40-39-47(3,4)5)41-53-45(49)37-33-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,26,28,30-32,35,43-44,48H,6-7,9,11-13,15,18,21,23-25,27,29,33-34,36-42H2,1-5H3/b10-8-,16-14-,19-17-,22-20-,28-26-,32-30-,35-31+
CH$LINK: INCHIKEY DVTICDYUPGWKLV-GALMRNALSA-N
CH$LINK: PUBCHEM CID:134728186

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$FOCUSED_ION: PRECURSOR_M/Z 878.5552726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0udi-0011000090-c0b3ac64f00fe765097b
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
  141.0489 4 58
  168.0372 4 58
  168.0427 6 87
  168.0463 4 58
  201.1608 4 58
  201.1629 4 58
  201.1649 4 58
  201.1669 4 58
  201.1689 4 58
  245.1884 4 58
  253.2022 4 58
  253.2044 8 116
  253.2066 12 174
  253.2089 22 319
  253.2111 10 145
  253.2134 24 347
  253.2156 14 203
  253.2179 10 145
  253.2201 14 203
  253.2224 12 174
  253.2246 18 261
  253.2269 10 145
  253.2291 4 58
  253.2314 8 116
  253.2336 10 145
  281.2181 6 87
  281.2228 8 116
  281.2252 8 116
  281.2276 6 87
  281.2299 10 145
  281.2323 6 87
  281.2347 4 58
  281.2394 8 116
  325.2123 4 58
  325.2174 4 58
  325.2225 4 58
  343.2074 4 58
  343.2101 6 87
  343.2126 10 145
  343.2153 10 145
  343.2179 12 174
  343.2205 10 145
  343.2231 8 116
  343.2257 14 203
  343.2284 6 87
  343.231 14 203
  343.2336 16 232
  343.2362 14 203
  343.2388 4 58
  343.2414 4 58
  343.244 8 116
  389.2079 4 58
  407.2183 4 58
  460.2756 4 58
  478.2717 4 58
  478.2964 6 87
  478.2994 10 145
  478.3118 4 58
  646.8174 4 58
  733.4437 4 58
  759.4518 4 58
  804.446 6 87
  804.454 4 58
  804.462 12 174
  804.466 10 145
  804.47 10 145
  804.474 10 145
  804.478 16 232
  804.482 16 232
  804.486 31 449
  804.49 35 507
  804.494 33 478
  804.498 53 767
  804.502 39 565
  804.506 59 854
  804.51 59 854
  804.514 47 680
  804.518 51 738
  804.522 69 999
  804.526 55 796
  804.53 59 854
  804.534 55 796
  804.538 45 652
  804.542 59 854
  804.546 39 565
  804.55 51 738
  804.554 20 290
  804.558 22 319
  804.562 18 261
  804.566 20 290
  804.57 12 174
  804.574 10 145
  804.5781 4 58
  804.582 6 87
  804.5861 12 174
  804.598 4 58
  805.5028 4 58
  805.5189 4 58
  818.5014 6 87
  818.5297 4 58
  818.5418 4 58
  819.4827 4 58
  846.4972 4 58
  878.5023 4 58
  878.5232 8 116
  878.5274 8 116
  878.5316 14 203
  878.5358 6 87
  878.5399 8 116
  878.5483 4 58
  878.5525 4 58
  878.5566 6 87
  878.5609 14 203
  878.565 4 58
  878.5692 10 145
  878.5776 8 116
  878.5817 10 145
  878.5859 4 58
  878.6027 8 116
  878.6069 10 145
  878.611 4 58
  878.7993 4 58
//