ACCESSION: MSBNK-RIKEN_IMS-LQA00179
RECORD_TITLE: PE(16:0/17-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$NAME: PE(16:0/17-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₄NO₉P
CH$EXACT_MASS: 779.510117
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C=C\C(O)C\C=C/CC
CH$IUPAC: InChI=1S/C43H74NO9P/c1-3-5-7-8-9-10-11-13-17-20-23-26-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44)53-43(47)35-31-27-24-21-18-15-12-14-16-19-22-25-29-33-40(45)32-28-6-4-2/h6,14-16,18,22,24-25,27-29,33,40-41,45H,3-5,7-13,17,19-21,23,26,30-32,34-39,44H2,1-2H3,(H,48,49)/b16-14-,18-15-,25-22-,27-24-,28-6-,33-29-
CH$LINK: INCHIKEY ZGRTWBZMIRAYIK-WSANYBQLSA-N
CH$LINK: PUBCHEM CID:134784038

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$FOCUSED_ION: PRECURSOR_M/Z 778.5028435
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0031000900-c23af9872e45475a62ec
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  196.0384 10 114
  196.0403 7 79
  201.1604 14 159
  201.1644 7 79
  201.1684 10 114
  227.1868 14 159
  227.2017 7 79
  227.2038 7 79
  227.2059 10 114
  245.1526 14 159
  245.1592 7 79
  245.1614 7 79
  255.2173 20 227
  255.2196 14 159
  255.2218 10 114
  255.2241 24 272
  255.2263 37 420
  255.2286 31 352
  255.2308 44 500
  255.2331 27 307
  255.2353 27 307
  255.2376 17 193
  255.2399 31 352
  255.2421 31 352
  255.2444 7 79
  255.2466 17 193
  281.2152 7 79
  281.2223 10 114
  281.2247 10 114
  281.2294 7 79
  281.2318 7 79
  281.2436 7 79
  325.2091 10 114
  325.2142 7 79
  325.2193 17 193
  325.2219 14 159
  343.2068 10 114
  343.212 10 114
  343.2146 10 114
  343.2173 20 227
  343.2225 20 227
  343.2251 14 159
  343.2277 7 79
  343.2303 24 272
  343.2329 24 272
  343.2356 7 79
  343.2382 14 159
  343.2408 10 114
  343.2434 20 227
  343.246 7 79
  452.27 10 114
  452.273 7 79
  452.276 7 79
  452.279 10 114
  452.282 7 79
  452.288 14 159
  452.297 7 79
  628.5351 7 79
  691.455 7 79
  704.453 7 79
  704.5204 7 79
  778.4067 7 79
  778.446 14 159
  778.4539 7 79
  778.4578 20 227
  778.4618 20 227
  778.4657 31 352
  778.4697 27 307
  778.4736 34 386
  778.4775 51 579
  778.4814 48 545
  778.4854 65 738
  778.4893 44 500
  778.4933 61 692
  778.4972 65 738
  778.5012 54 613
  778.5051 88 999
  778.509 61 692
  778.5129 61 692
  778.5169 71 806
  778.5208 51 579
  778.5248 51 579
  778.5287 48 545
  778.5327 34 386
  778.5366 20 227
  778.5405 20 227
  778.5444 20 227
  778.5484 10 114
  778.5523 24 272
  778.5563 24 272
  778.5602 7 79
  778.5641 10 114
  779.4384 7 79
  779.4778 10 114
  779.4896 7 79
//