ACCESSION: MSBNK-Chubu_Univ-UT000514
RECORD_TITLE: Triacylglycerol 12:0-16:0-18:1; 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$NAME: Triacylglycerol 12:0-16:0-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₄₉H₉₂O₆
CH$EXACT_MASS: 776.68939
CH$SMILES: O(C(CCCCCCCCCCC)=O)CC(COC(=O)CCC=CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C49H92O6/c1-4-7-10-13-16-19-21-23-24-26-27-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)55-49(52)43-40-37-34-31-28-25-22-20-17-14-11-8-5-2/h33,36,46H,4-32,34-35,37-45H2,1-3H3/b36-33-
CH$LINK: INCHIKEY JNJIQAXRAOPBBH-NECWGFRUSA-N
SP$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: 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 58.350166 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$FOCUSED_ION: BASE_PEAK 521.422852
MS$FOCUSED_ION: PRECURSOR_M/Z 794.7
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-00dj-0000190000-1b6436ba40d5766e2066
PK$ANNOTATION: m/z num type mass error(ppm)
  257.1941 1 [{12:0}-OH]+ 257.21167 -68.3094977768105
  313.2717 1 [{16:0}-OH]+ 313.27427 -8.20367405210624
  339.2433 1 [{18:1}-OH]+ 339.28992 -137.404612550878
  495.4173 1 [{12:0-16:0}-OH]+ 495.44134 -48.5223941950698
  521.4269 1 [{12:0-18:1}-OH]+ 521.45699 -57.7037043840813
  577.4894 1 [{16:0-18:1}-OH]+ 577.51959 -52.2752829907428
PK$NUM_PEAK: 195
PK$PEAK: m/z int. rel.int.
  211.2021 4.5 20
  212.2304 1.5 7
  219.2090 1.0 4
  220.4672 0.5 2
  221.2071 1.0 4
  223.1783 0.5 2
  228.2215 1.0 4
  235.3578 1.0 4
  235.8550 0.5 2
  236.8180 0.5 2
  237.2026 4.5 20
  238.2124 1.0 4
  239.2266 5.0 22
  240.2330 2.0 9
  243.5890 0.5 2
  244.5676 0.5 2
  247.2354 2.0 9
  248.2066 0.5 2
  249.8542 0.5 2
  250.6673 0.5 2
  252.9613 0.5 2
  254.3299 1.0 4
  254.8638 0.5 2
  257.1941 0.5 2
  258.5525 0.5 2
  260.8909 0.5 2
  263.3528 0.5 2
  264.0136 0.5 2
  264.6490 0.5 2
  265.2416 4.5 20
  266.2541 1.0 4
  266.9010 0.5 2
  268.2585 1.0 4
  271.3542 0.5 2
  275.2710 1.0 4
  277.2512 0.5 2
  280.0486 0.5 2
  285.2221 2.0 9
  286.2199 0.5 2
  293.2464 1.0 4
  297.3823 1.0 4
  299.3661 0.5 2
  311.2659 0.5 2
  313.2717 1.5 7
  314.4480 0.5 2
  316.8165 0.5 2
  339.2433 2.0 9
  442.2416 0.5 2
  447.3908 0.5 2
  465.3822 0.5 2
  467.4028 2.0 9
  468.4017 0.5 2
  469.2132 0.5 2
  475.4035 0.5 2
  485.7085 0.5 2
  491.4958 1.0 4
  491.9589 0.5 2
  492.5251 1.5 7
  494.2892 1.5 7
  494.4796 1.5 7
  495.4173 128.0 566
  496.4188 49.0 217
  497.4387 3.0 13
  498.2491 1.0 4
  499.9715 1.5 7
  500.4793 2.5 11
  500.9837 1.0 4
  501.4212 0.5 2
  501.7569 0.5 2
  502.8309 1.0 4
  503.3774 0.5 2
  505.4817 1.5 7
  505.9031 0.5 2
  506.2163 0.5 2
  506.6862 0.5 2
  507.5302 0.5 2
  509.3894 0.5 2
  509.8970 0.5 2
  510.5622 0.5 2
  514.4045 0.5 2
  514.8903 1.0 4
  516.2154 0.5 2
  517.6519 1.5 7
  521.4269 226.0 999
  522.4330 50.0 221
  523.1359 1.5 7
  523.4494 115.5 511
  523.5686 3.0 13
  524.4508 29.0 128
  525.4505 5.0 22
  528.7596 0.5 2
  529.8066 2.0 9
  530.9089 2.5 11
  531.9006 2.0 9
  532.9785 1.0 4
  533.4793 1.0 4
  534.4752 1.0 4
  535.6435 1.5 7
  536.5071 0.5 2
  537.4873 1.0 4
  537.9716 0.5 2
  538.6361 1.0 4
  539.4565 1.0 4
  540.0349 0.5 2
  542.2145 0.5 2
  543.0751 0.5 2
  543.6866 0.5 2
  545.0545 1.0 4
  545.6953 2.0 9
  546.6432 2.0 9
  549.4597 173.0 765
  550.4687 63.0 278
  551.3664 1.5 7
  551.4782 9.0 40
  553.9467 1.5 7
  554.6778 2.0 9
  555.3211 0.5 2
  555.8763 1.5 7
  556.6971 0.5 2
  557.3543 1.5 7
  558.0497 1.5 7
  558.9102 0.5 2
  559.4926 0.5 2
  559.8726 0.5 2
  560.3540 0.5 2
  561.2796 0.5 2
  562.3582 0.5 2
  563.6032 1.0 4
  564.3026 1.5 7
  565.0341 1.0 4
  566.4796 1.0 4
  567.2954 1.0 4
  567.8184 1.5 7
  569.0566 0.5 2
  569.9254 0.5 2
  570.7310 1.5 7
  571.2299 0.5 2
  571.5499 0.5 2
  572.2797 1.5 7
  572.9843 1.0 4
  573.6467 1.5 7
  574.2827 2.0 9
  575.4336 5.0 22
  577.4894 118.0 522
  578.4988 37.5 166
  579.5320 8.0 35
  580.9321 1.5 7
  581.4032 1.0 4
  582.0339 1.5 7
  582.8694 2.0 9
  583.9350 2.5 11
  585.2632 2.0 9
  586.0666 0.5 2
  589.1165 0.5 2
  590.0655 1.0 4
  592.5913 0.5 2
  593.1975 1.0 4
  593.6606 0.5 2
  593.9998 0.5 2
  594.3130 0.5 2
  594.8831 1.5 7
  596.9613 1.5 7
  597.6592 0.5 2
  600.2667 0.5 2
  601.0409 0.5 2
  601.4807 1.0 4
  602.3937 1.0 4
  605.4857 1.0 4
  606.5754 1.5 7
  607.5031 0.5 2
  607.8726 0.5 2
  608.4272 1.0 4
  609.1141 0.5 2
  609.7486 0.5 2
  613.3897 1.0 4
  618.5189 0.5 2
  624.0572 0.5 2
  627.4054 0.5 2
  630.1846 0.5 2
  634.1558 0.5 2
  636.3959 0.5 2
  653.7198 0.5 2
  657.3250 0.5 2
  686.6360 0.5 2
  688.0678 0.5 2
  745.5967 0.5 2
  759.6533 0.5 2
  760.6720 0.5 2
  762.6076 0.5 2
  780.9473 0.5 2
  796.6309 0.5 2
  807.2291 0.5 2
  915.0212 0.5 2
  919.6754 0.5 2
  1006.3678 0.5 2
//