ACCESSION: MSBNK-Chubu_Univ-UT000507
RECORD_TITLE: Triacylglycerol 16:0-18:0-18:1; LC-ESI-QTOF; MS; mouse liver
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$NAME: Triacylglycerol 16:0-18:0-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₅₅H₁₀₄O₆
CH$EXACT_MASS: 860.78329
CH$SMILES: C(COC(=O)CCC=CCCCCCCCCCCCCC)(COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h39,42,52H,4-38,40-41,43-51H2,1-3H3/b42-39-
CH$LINK: INCHIKEY FBSFVQLIMBQJDP-RUUVMHMZSA-N
SP$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: liver

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 64.773666 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$FOCUSED_ION: BASE_PEAK 578.495667
MS$FOCUSED_ION: PRECURSOR_M/Z 878.8
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-004i-0000095000-4d7576888c466912aa9b
PK$ANNOTATION: m/z num type mass error(ppm)
  313.2528 1 [{16:0}-OH]+ 313.27427 -68.5341952916276
  339.2877 1 [{18:1}-OH]+ 339.28992 -6.54307678820089
  341.2976 1 [{18:0}-OH]+ 341.30557 -23.3515087374644
  577.4834 1 [{16:0-18:1}-OH]+ 577.51959 -62.664540955283
  579.4927 1 [{16:0-18:0}-OH]+ 579.53524 -73.4036466876991
  605.5014 1 [{18:0-18:1}-OH]+ 605.55089 -81.7272351791797
  878.7211 1 [M+NH4]+ 878.81767 -109.88627481744
PK$NUM_PEAK: 164
PK$PEAK: m/z int. rel.int.
  209.2769 0.5 1
  221.2151 0.5 1
  222.7307 0.5 1
  227.9385 0.5 1
  236.1264 0.5 1
  239.2134 2.5 7
  240.2247 1.0 3
  241.1571 2.0 6
  247.2156 2.5 7
  248.2319 1.0 3
  249.2283 0.5 1
  249.9558 0.5 1
  256.2762 0.5 1
  257.0825 1.0 3
  263.7439 0.5 1
  264.8668 0.5 1
  265.2274 17.5 49
  266.2279 3.0 8
  266.8660 0.5 1
  275.5687 0.5 1
  282.8511 0.5 1
  283.2565 0.5 1
  291.6441 0.5 1
  293.9069 0.5 1
  311.2375 0.5 1
  313.2528 1.5 4
  314.2842 2.0 6
  321.2731 1.0 3
  322.2480 1.0 3
  323.2339 0.5 1
  324.3033 0.5 1
  337.5492 0.5 1
  339.2877 3.0 8
  340.2747 4.0 11
  341.2976 0.5 1
  345.7434 0.5 1
  349.1867 0.5 1
  351.0000 0.5 1
  368.9797 0.5 1
  369.3706 0.5 1
  370.5550 0.5 1
  463.4553 0.5 1
  471.6868 0.5 1
  486.2751 0.5 1
  503.3893 0.5 1
  508.5077 0.5 1
  521.4717 0.5 1
  522.4382 0.5 1
  533.0156 0.5 1
  548.4911 0.5 1
  550.3736 1.0 3
  551.4418 1.0 3
  552.4607 1.0 3
  557.4175 0.5 1
  560.5314 0.5 1
  563.2093 0.5 1
  565.5624 0.5 1
  569.7721 0.5 1
  570.2450 0.5 1
  570.7054 0.5 1
  571.0125 0.5 1
  571.4795 1.0 3
  572.5487 1.0 3
  573.1126 1.0 3
  575.4691 3.0 8
  576.4137 5.5 15
  577.4834 202.5 564
  577.9421 1.5 4
  578.4880 359.0 999
  578.9078 1.5 4
  579.0212 2.5 7
  579.4927 108.0 301
  579.9303 3.0 8
  580.5149 10.5 29
  580.6547 2.0 6
  583.8911 2.0 6
  586.6889 0.5 1
  587.2142 1.0 3
  587.7917 1.0 3
  588.4063 1.5 4
  589.0906 0.5 1
  589.5584 0.5 1
  590.1454 3.5 10
  591.1975 0.5 1
  591.9883 3.5 10
  593.5098 4.5 13
  594.7308 1.0 3
  595.8455 1.5 4
  596.9656 0.5 1
  597.3712 0.5 1
  597.7507 1.0 3
  598.2220 0.5 1
  598.8115 1.0 3
  599.4799 2.0 6
  600.0568 1.0 3
  603.5096 78.0 217
  603.6602 3.0 8
  604.4986 204.0 568
  605.5014 66.0 184
  606.2632 1.5 4
  606.4958 11.0 31
  606.5973 3.0 8
  607.5460 2.0 6
  610.0150 3.5 10
  610.8795 2.0 6
  611.8450 3.5 10
  612.6562 1.5 4
  613.1245 0.5 1
  613.4892 1.0 3
  613.9999 1.0 3
  614.7962 1.0 3
  615.4070 0.5 1
  615.8653 1.0 3
  616.8190 2.0 6
  617.6461 3.5 10
  618.6521 2.0 6
  619.7979 2.0 6
  620.5268 1.5 4
  622.2395 0.5 1
  622.8452 1.5 4
  624.4184 0.5 1
  625.4356 1.0 3
  626.1052 0.5 1
  627.6603 0.5 1
  628.5056 0.5 1
  631.5204 1.5 4
  632.9026 1.0 3
  633.5358 0.5 1
  634.9921 0.5 1
  636.3689 0.5 1
  638.7618 0.5 1
  641.4033 0.5 1
  644.3627 0.5 1
  646.2804 0.5 1
  647.3970 1.0 3
  647.8193 0.5 1
  650.5887 0.5 1
  650.9985 0.5 1
  656.0216 0.5 1
  656.7624 0.5 1
  666.1810 0.5 1
  668.1725 0.5 1
  672.3447 0.5 1
  673.4698 0.5 1
  699.5615 0.5 1
  704.1858 0.5 1
  748.4502 0.5 1
  836.2050 0.5 1
  842.6737 1.5 4
  843.7386 1.0 3
  844.1974 0.5 1
  859.7001 0.5 1
  860.7365 2.0 6
  861.7212 1.5 4
  862.7876 1.0 3
  863.3303 1.0 3
  867.4254 0.5 1
  875.6605 0.5 1
  878.7211 0.5 1
  881.6936 7.5 21
  883.2820 0.5 1
  891.5920 0.5 1
  951.5274 0.5 1
  1029.1359 0.5 1
//