ACCESSION: MSBNK-RIKEN_IMS-LQA00081
RECORD_TITLE: PC(16:1/14-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$NAME: PC(16:1/14-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₇₈NO₉P
CH$EXACT_MASS: 819.541417
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H78NO9P/c1-6-8-10-12-14-15-16-17-18-22-25-29-33-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-34-30-26-23-20-19-21-24-28-32-36-43(48)35-31-27-13-11-9-7-2/h9,11,15-16,19-20,24,26-28,30-32,36,43-44,48H,6-8,10,12-14,17-18,21-23,25,29,33-35,37-42H2,1-5H3/b11-9-,16-15-,20-19-,28-24-,30-26-,31-27-,36-32+
CH$LINK: INCHIKEY QDAQSIDEDFMPGE-JLPGEZCZSA-N
CH$LINK: PUBCHEM CID:134760328

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$SPLASH: splash10-0udi-0021000090-281ecbba458e37b63103
PK$NUM_PEAK: 203
PK$PEAK: m/z int. rel.int.
  161.14 4 32
  168.0455 4 32
  168.0473 4 32
  205.1177 6 48
  205.1197 6 48
  205.1217 4 32
  205.1237 6 48
  205.1278 4 32
  211.1531 4 32
  224.0858 4 32
  234.1185 4 32
  253.1947 4 32
  253.1992 4 32
  253.2015 4 32
  253.2037 14 111
  253.206 20 159
  253.2082 31 246
  253.2105 29 230
  253.2127 49 388
  253.215 35 278
  253.2172 39 309
  253.2194 45 357
  253.2217 55 436
  253.2239 20 159
  253.2262 14 111
  253.2284 27 214
  253.2307 12 95
  253.2329 4 32
  253.2352 8 63
  253.2374 6 48
  253.2464 4 32
  279.2193 4 32
  279.2217 14 111
  279.224 6 48
  279.2288 6 48
  279.2311 8 63
  279.2335 10 79
  279.2358 20 159
  279.2382 6 48
  279.2405 4 32
  279.2429 6 48
  279.2453 6 48
  279.2476 4 32
  279.25 4 32
  279.2523 6 48
  281.2175 6 48
  281.2246 6 48
  281.227 12 95
  281.2293 6 48
  281.2317 4 32
  281.2365 6 48
  281.2388 4 32
  281.2412 4 32
  281.2554 4 32
  317.1958 4 32
  317.2033 4 32
  317.2058 10 79
  317.2083 12 95
  317.2108 18 143
  317.2134 10 79
  317.2159 6 48
  317.2184 6 48
  317.2209 4 32
  317.2234 8 63
  317.236 4 32
  325.2093 4 32
  325.2118 4 32
  325.2321 4 32
  343.2096 10 79
  343.2122 10 79
  343.2148 16 127
  343.2175 12 95
  343.2201 14 111
  343.2227 4 32
  343.2253 18 143
  343.2279 27 214
  343.2305 18 143
  343.2332 16 127
  343.2357 10 79
  343.2384 14 111
  343.241 6 48
  343.2462 4 32
  343.2515 6 48
  478.2656 4 32
  478.2748 6 48
  478.2841 6 48
  478.2872 8 63
  478.2903 6 48
  478.2933 8 63
  478.2964 12 95
  478.3026 4 32
  478.3057 4 32
  478.3087 4 32
  478.3119 4 32
  479.2875 4 32
  480.3043 4 32
  550.2993 4 32
  550.3027 4 32
  550.3291 4 32
  568.2979 4 32
  568.3012 6 48
  568.3079 4 32
  568.3248 6 48
  733.4219 4 32
  733.4295 8 63
  733.4333 6 48
  733.441 4 32
  733.4448 10 79
  733.4562 4 32
  733.4639 4 32
  733.4753 4 32
  733.4792 4 32
  759.4725 4 32
  804.4474 4 32
  804.4554 4 32
  804.4595 12 95
  804.4634 16 127
  804.4675 14 111
  804.4714 22 174
  804.4755 18 143
  804.4794 39 309
  804.4835 31 246
  804.4875 49 388
  804.4915 59 468
  804.4955 59 468
  804.4995 55 436
  804.5035 104 825
  804.5075 94 745
  804.5115 90 714
  804.5155 106 840
  804.5195 114 904
  804.5235 104 825
  804.5275 126 999
  804.5315 110 872
  804.5355 110 872
  804.5395 124 983
  804.5435 108 856
  804.5475 82 650
  804.5515 71 563
  804.5555 67 531
  804.5595 71 563
  804.5635 41 325
  804.5675 43 341
  804.5715 22 174
  804.5755 33 262
  804.5795 14 111
  804.5835 14 111
  804.5875 8 63
  804.5915 8 63
  804.5955 10 79
  804.6035 4 32
  805.4923 4 32
  805.5043 6 48
  805.5123 8 63
  805.5203 4 32
  805.5403 4 32
  818.5191 4 32
  818.5272 4 32
  818.5595 4 32
  818.5716 4 32
  819.4721 4 32
  819.4842 4 32
  819.4922 4 32
  819.5004 4 32
  878.4539 6 48
  878.4623 4 32
  878.4874 6 48
  878.4916 6 48
  878.4958 4 32
  878.5042 4 32
  878.5083 8 63
  878.5125 6 48
  878.5167 10 79
  878.5209 8 63
  878.525 6 48
  878.5292 12 95
  878.5334 10 79
  878.5376 16 127
  878.5417 8 63
  878.546 14 111
  878.5501 20 159
  878.5543 14 111
  878.5585 8 63
  878.5627 12 95
  878.5668 14 111
  878.571 16 127
  878.5752 14 111
  878.5794 12 95
  878.5836 8 63
  878.5878 4 32
  878.592 6 48
  878.5961 10 79
  878.6003 6 48
  878.6045 6 48
  878.6129 10 79
  878.6296 6 48
  878.6379 4 32
  878.7927 4 32
  879.5416 4 32
  879.5499 4 32
  879.5667 4 32
  879.5751 4 32
  879.5834 4 32
//