ACCESSION: MSBNK-Chubu_Univ-UT000540
RECORD_TITLE: Triacylglycerol 16:0-16:0-18:0; LC-ESI-QTOF; MS; mouse WAT
DATE: 2016.01.19 (Created 2010.05.07, modified 2011.05.06)
AUTHORS: Taguchi R, Graduate School of Medicine, The University of Tokyo
LICENSE: CC BY-NC-SA
PUBLICATION: Ikeda, K.; Oike, Y.; Shimizu, T.; Taguchi, R. Global Analysis of Triacylglycerols Including Oxidized Molecular Species by Reverse-Phase High Resolution LC/ESI-QTOF MS/MS. Journal of Chromatography B 2009, 877 (25), 2639–47. DOI:10.1016/j.jchromb.2009.03.047

CH$NAME: Triacylglycerol 16:0-16:0-18:0
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₅₃H₁₀₂O₆
CH$EXACT_MASS: 834.76764
CH$SMILES: O=C(CCCCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C53H102O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h50H,4-49H2,1-3H3
CH$LINK: INCHIKEY DQKMNCLZNGAXNX-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:91865524
SP$SCIENTIFIC_NAME: Mus musculus
SP$LINEAGE: cellular organisms; Eukaryota; Fungi/Metazoa group; Metazoa; Eumetazoa; Bilateria; Coelomata; Deuterostomia; Chordata; Craniata; Vertebrata; Gnathostomata; Teleostomi; Euteleostomi; Sarcopterygii; Tetrapoda; Amniota; Mammalia; Theria; Eutheria; Euarchontoglires; Glires; Rodentia; Sciurognathi; Muroidea; Muridae; Murinae; Mus
SP$LINK: NCBI-TAXONOMY 10090
SP$SAMPLE: WAT

AC$INSTRUMENT: ACQUITY UPLC System, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.5 kV
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 column, Waters
AC$CHROMATOGRAPHY: COLUMN_PRESSURE < 5000 psi
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 7.5 min, 70/30 at 40 min, 60/40 at 41 min, 40/60 at 65 min, 40/60 at 90 min
AC$CHROMATOGRAPHY: FLOW_RATE 50 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 68.153168 min
AC$CHROMATOGRAPHY: SOLVENT A acetonitrile/methanol/water 19/19/2 (0.1% formic acid + 0.028% ammonia)
AC$CHROMATOGRAPHY: SOLVENT B isopropanol (0.1% formic acid + 0.028% ammonia)

MS$FOCUSED_ION: BASE_PEAK 579.487671
MS$FOCUSED_ION: PRECURSOR_M/Z 852.8
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-0fc0-0000090000-9220ace5da3eed6ddc1b
PK$ANNOTATION: m/z num type mass error(ppm)
  313.2570 1 [{16:0}-OH]+ 313.27427 -55.1274127938957
  341.2878 1 [{18:0}-OH]+ 341.30557 -52.0647817144752
  551.4739 1 [{16:0-16:0}-OH]+ 551.50394 -54.4692391499241
  551.6807 1 [{16:0-16:0}-OH]+ 551.50394 320.50541651626
  579.2912 1 [{16:0-18:0}-OH]+ 579.53524 -421.096049310204
  579.4981 1 [{16:0-18:0}-OH]+ 579.53524 -64.085835401523
  852.6658 1 [M+NH4]+ 852.80202 -159.732267050658
PK$NUM_PEAK: 198
PK$PEAK: m/z int. rel.int.
  205.1845 0.5 1
  207.2063 0.5 1
  221.2231 1.0 1
  222.2435 0.5 1
  223.2343 0.5 1
  234.6232 0.5 1
  235.8878 0.5 1
  237.7582 0.5 1
  238.7913 0.5 1
  239.2262 29.0 32
  240.2144 2.0 2
  241.3430 2.5 3
  244.5090 0.5 1
  245.7077 0.5 1
  249.2368 2.0 2
  250.3453 0.5 1
  252.6293 0.5 1
  253.0635 0.5 1
  256.2333 1.0 1
  257.1169 1.0 1
  257.7783 0.5 1
  258.2599 0.5 1
  266.4493 1.5 2
  267.2669 8.5 9
  268.2849 2.0 2
  270.4554 0.5 1
  272.4489 0.5 1
  273.9091 0.5 1
  277.0818 0.5 1
  285.2605 0.5 1
  287.9981 0.5 1
  296.9162 0.5 1
  297.7841 0.5 1
  298.2647 0.5 1
  312.3532 0.5 1
  313.2570 9.0 10
  314.2391 1.0 1
  315.4742 0.5 1
  335.3886 0.5 1
  341.2878 2.5 3
  342.2975 1.0 1
  397.6768 0.5 1
  404.1629 0.5 1
  413.0919 0.5 1
  436.4954 0.5 1
  451.4543 0.5 1
  466.3298 0.5 1
  523.4438 3.5 4
  524.4593 4.0 4
  525.4039 1.0 1
  526.8161 0.5 1
  528.0334 0.5 1
  529.0059 0.5 1
  537.4500 1.0 1
  538.4186 1.0 1
  541.9029 0.5 1
  543.5306 1.0 1
  544.4110 0.5 1
  545.0421 1.0 1
  545.5734 0.5 1
  545.9861 0.5 1
  550.3485 1.5 2
  551.4739 563.0 627
  551.6807 3.0 3
  551.9274 6.5 7
  552.0832 4.5 5
  552.3348 1.5 2
  552.4804 223.0 248
  552.6433 3.0 3
  552.7977 4.5 5
  552.9228 3.5 4
  553.1153 1.5 2
  553.4685 45.0 50
  553.6046 3.5 4
  554.3247 2.5 3
  554.5138 1.5 2
  555.6996 1.5 2
  558.8052 8.5 9
  560.1766 1.0 1
  560.6709 2.5 3
  562.4536 2.0 2
  563.4252 1.0 1
  563.8956 0.5 1
  564.7542 1.0 1
  565.5115 1.5 2
  566.1992 2.0 2
  567.3464 1.0 1
  568.0864 0.5 1
  569.3808 4.0 4
  570.5199 1.0 1
  570.9868 1.0 1
  572.3630 1.0 1
  572.8819 1.5 2
  573.3625 1.0 1
  577.3276 2.0 2
  577.5123 5.0 6
  577.6203 1.5 2
  578.2854 4.5 5
  578.4902 7.0 8
  578.6309 2.0 2
  578.8363 4.5 5
  579.1320 2.5 3
  579.2912 2.0 2
  579.4981 897.0 999
  579.8569 8.5 9
  580.0168 11.5 13
  580.1645 4.0 4
  580.5104 450.0 501
  580.8122 12.0 13
  581.1171 7.5 8
  581.3484 2.0 2
  581.5103 89.0 99
  582.1644 4.5 5
  582.3691 3.5 4
  582.5076 2.5 3
  582.7142 1.5 2
  583.2702 3.0 3
  585.0139 2.0 2
  591.1741 2.5 3
  592.2733 2.5 3
  593.1548 4.5 5
  593.8824 0.5 1
  594.6263 1.0 1
  596.6898 5.5 6
  597.6198 0.5 1
  598.1042 1.5 2
  598.6346 1.0 1
  599.0474 1.0 1
  599.7998 2.5 3
  600.4701 1.0 1
  601.0321 1.5 2
  602.2842 4.5 5
  603.4323 2.5 3
  604.5375 0.5 1
  605.0378 0.5 1
  605.4989 0.5 1
  606.0612 1.5 2
  606.7512 0.5 1
  607.5405 9.0 10
  608.5505 3.0 3
  608.9688 0.5 1
  609.5125 3.5 4
  610.1453 0.5 1
  610.6876 0.5 1
  611.1243 0.5 1
  612.0776 0.5 1
  612.5878 1.0 1
  613.3699 1.0 1
  614.4510 0.5 1
  618.5921 1.0 1
  618.9185 0.5 1
  619.6379 0.5 1
  620.6512 0.5 1
  622.6268 0.5 1
  623.3886 0.5 1
  624.3649 0.5 1
  625.2348 0.5 1
  626.1857 0.5 1
  628.4520 0.5 1
  630.1577 0.5 1
  633.0237 0.5 1
  633.7919 0.5 1
  634.6008 0.5 1
  634.9852 1.0 1
  635.5723 1.5 2
  636.4905 1.0 1
  641.5524 0.5 1
  642.5970 0.5 1
  647.0837 0.5 1
  650.8892 0.5 1
  652.2832 1.0 1
  656.1862 0.5 1
  660.4309 0.5 1
  661.1329 0.5 1
  664.5376 0.5 1
  671.6647 0.5 1
  672.2338 0.5 1
  672.6780 0.5 1
  673.6504 0.5 1
  676.9758 0.5 1
  677.7909 1.0 1
  681.0915 0.5 1
  687.1833 0.5 1
  700.9642 0.5 1
  701.2903 0.5 1
  708.3120 0.5 1
  730.6143 0.5 1
  749.7545 0.5 1
  750.8250 0.5 1
  773.6180 0.5 1
  779.7058 0.5 1
  849.8072 0.5 1
  851.1812 0.5 1
  852.6658 0.5 1
  853.8076 0.5 1
  939.3122 0.5 1
  959.1896 0.5 1
  1027.6764 0.5 1
//