ACCESSION: MSBNK-RIKEN_IMS-LQA00182
RECORD_TITLE: PE(16:0/19,20-EpDPE); 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$NAME: PE(16:0/19,20-EpDPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₄NO₉P
CH$EXACT_MASS: 779.510117
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CC
CH$IUPAC: InChI=1S/C43H74NO9P/c1-3-5-6-7-8-9-10-14-18-21-24-27-30-33-42(45)49-37-39(38-51-54(47,48)50-36-35-44)52-43(46)34-31-28-25-22-19-16-13-11-12-15-17-20-23-26-29-32-41-40(4-2)53-41/h11-12,16-17,19-20,25-26,28-29,39-41H,3-10,13-15,18,21-24,27,30-38,44H2,1-2H3,(H,47,48)/b12-11-,19-16-,20-17-,28-25-,29-26-
CH$LINK: INCHIKEY OSLFSSZIMRCNNW-NQXBCYNTSA-N
CH$LINK: PUBCHEM CID:134756282

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$SPLASH: splash10-004i-0000000900-78ff181d6e8119a92be1
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
  78.96172 20 12
  96.96031 31 19
  96.9617 20 12
  96.96309 20 12
  96.96587 20 12
  161.1316 20 12
  227.1808 20 12
  241.1905 20 12
  241.1927 20 12
  241.2015 31 19
  255.2157 61 38
  255.2179 20 12
  255.2202 31 19
  255.2224 61 38
  255.2247 102 63
  255.2269 71 44
  255.2292 112 70
  255.2315 143 89
  255.2337 153 95
  255.236 184 115
  255.2382 112 70
  255.2405 51 32
  255.2427 51 32
  255.245 41 26
  255.2472 20 12
  255.2495 31 19
  265.1772 20 12
  281.2231 31 19
  281.2255 20 12
  281.2278 20 12
  281.2325 20 12
  281.2373 20 12
  285.1861 20 12
  285.1884 20 12
  299.2224 20 12
  299.2248 31 19
  299.2321 20 12
  299.2346 31 19
  299.237 31 19
  299.2419 41 26
  299.2444 31 19
  299.2468 31 19
  299.2517 31 19
  325.2102 31 19
  325.2153 31 19
  325.2179 20 12
  343.2211 71 44
  343.2237 31 19
  343.2263 41 26
  343.2289 71 44
  343.2315 20 12
  343.2342 51 32
  343.2368 51 32
  343.2394 41 26
  343.242 20 12
  343.2472 20 12
  452.275 51 32
  452.278 31 19
  452.281 31 19
  452.29 20 12
  452.293 31 19
  452.296 31 19
  452.302 20 12
  704.5468 20 12
  704.5655 20 12
  778.4269 20 12
  778.4308 20 12
  778.4387 31 19
  778.4545 25 16
  778.4584 21 13
  778.4623 117 73
  778.4662 167 104
  778.4702 164 102
  778.4741 405 252
  778.4781 468 291
  778.482 379 236
  778.486 619 385
  778.4899 558 347
  778.4938 878 546
  778.4977 1131 704
  778.5017 1192 742
  778.5056 1205 750
  778.5096 1380 859
  778.5135 1605 999
  778.5175 1443 898
  778.5214 1311 816
  778.5253 1552 966
  778.5292 1202 748
  778.5332 1400 871
  778.5372 1189 740
  778.5411 1193 743
  778.545 854 532
  778.549 889 553
  778.5529 633 394
  778.5568 441 274
  778.5607 446 278
  778.5647 268 167
  778.5686 217 135
  778.5726 178 111
  778.5765 182 113
  778.5804 121 75
  778.5844 74 46
  778.5883 24 15
  778.5923 12 7
  778.5962 35 22
  778.6002 22 14
  778.6119 20 12
  778.7025 12 7
  779.0057 13 8
  779.4587 20 12
  779.4902 20 12
  779.4941 20 12
  779.5178 41 26
  779.5217 31 19
  779.5335 41 26
  779.5493 20 12
  779.5571 20 12
//