ACCESSION: MSBNK-RIKEN_IMS-LQA00294
RECORD_TITLE: PG(16:0/10-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$NAME: PG(16:0/10-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₅O₁₁P
CH$EXACT_MASS: 810.504702
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CC\C=C/C\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H75O11P/c1-3-5-7-9-11-13-15-16-17-19-21-26-30-34-43(48)52-38-42(39-54-56(50,51)53-37-41(47)36-45)55-44(49)35-31-27-23-22-25-29-33-40(46)32-28-24-20-18-14-12-10-8-6-4-2/h6,8,12,14,20,23-25,27-29,32,40-42,45-47H,3-5,7,9-11,13,15-19,21-22,26,30-31,33-39H2,1-2H3,(H,50,51)/b8-6-,14-12-,24-20-,27-23-,29-25-,32-28+
CH$LINK: INCHIKEY KVLJEYGETCMJRQ-UQRKTCNDSA-N
CH$LINK: PUBCHEM CID:134745297

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$FOCUSED_ION: PRECURSOR_M/Z 809.4974237
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0131000090-bbfad77952f3227cacc0
PK$NUM_PEAK: 155
PK$PEAK: m/z int. rel.int.
  95.82493 4 36
  95.84964 4 36
  135.1195 4 36
  135.126 4 36
  137.0944 8 71
  152.9846 4 36
  152.9915 4 36
  152.9933 4 36
  152.995 4 36
  153.0019 4 36
  153.0835 4 36
  153.087 12 107
  153.0887 4 36
  153.0904 16 143
  153.0922 16 143
  153.0939 16 143
  153.0956 12 107
  153.0991 4 36
  153.1026 4 36
  158.9679 4 36
  158.9696 4 36
  161.129 8 71
  161.1308 4 36
  161.1326 4 36
  161.1361 4 36
  181.0811 4 36
  181.0848 8 71
  181.0867 4 36
  181.0886 8 71
  181.0924 8 71
  190.1317 12 107
  190.1336 8 71
  190.1395 4 36
  190.1452 4 36
  198.333 4 36
  198.337 4 36
  254.4333 4 36
  254.4378 4 36
  255.2012 4 36
  255.2102 4 36
  255.2147 4 36
  255.2169 22 196
  255.2192 8 71
  255.2214 4 36
  255.2236 29 259
  255.2259 39 348
  255.2281 77 687
  255.2304 66 589
  255.2326 79 705
  255.2348 50 446
  255.2371 28 250
  255.2393 30 268
  255.2416 12 107
  255.2438 8 71
  255.246 4 36
  255.2483 20 178
  255.255 4 36
  255.2595 4 36
  281.2179 16 143
  281.2202 8 71
  281.2226 16 143
  281.2249 8 71
  281.2273 4 36
  281.2296 8 71
  281.232 8 71
  281.2367 4 36
  281.239 8 71
  299.2265 4 36
  299.2314 4 36
  299.2362 4 36
  299.2411 4 36
  299.2484 4 36
  325.205 4 36
  325.2076 4 36
  325.2101 4 36
  325.2126 20 178
  325.2151 4 36
  325.2177 8 71
  325.2202 12 107
  325.2227 8 71
  343.2027 4 36
  343.2053 4 36
  343.2079 8 71
  343.2131 8 71
  343.2157 4 36
  343.2183 12 107
  343.2209 26 232
  343.2234 38 339
  343.2261 16 143
  343.2286 20 178
  343.2313 12 107
  343.2339 30 268
  343.2365 16 143
  343.239 12 107
  343.2416 12 107
  343.2442 8 71
  343.2468 4 36
  458.7529 4 36
  458.7559 4 36
  458.7619 4 36
  465.2403 4 36
  465.2494 4 36
  479.2111 4 36
  479.2141 4 36
  483.257 4 36
  483.2693 4 36
  483.2724 4 36
  553.2398 8 71
  553.2431 4 36
  553.2464 4 36
  553.2497 4 36
  553.2563 4 36
  553.2629 8 71
  553.2695 4 36
  553.2794 4 36
  571.271 4 36
  571.2844 4 36
  685.2658 4 36
  685.2842 4 36
  717.4635 4 36
  717.4823 4 36
  806.9163 4 36
  806.9283 4 36
  809.3843 4 36
  809.4362 4 36
  809.4442 8 71
  809.4521 12 107
  809.4562 8 71
  809.4601 34 303
  809.4641 16 143
  809.4681 23 205
  809.4721 58 517
  809.4761 50 446
  809.4801 89 794
  809.4841 101 901
  809.4881 112 999
  809.4921 111 990
  809.496 95 847
  809.5001 93 830
  809.504 75 669
  809.5081 65 580
  809.512 108 963
  809.516 87 776
  809.52 44 392
  809.524 50 446
  809.528 34 303
  809.532 25 223
  809.5359 25 223
  809.54 8 71
  809.5439 8 71
  809.5479 16 143
  809.5519 4 36
  809.5639 4 36
  809.5679 4 36
  809.5798 8 71
//