ACCESSION: MSBNK-Chubu_Univ-UT000522
RECORD_TITLE: Triacylglycerol 14:0-16:1-18:3; 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$NAME: Triacylglycerol 14:0-16:1-18:3
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₅₁H₉₀O₆
CH$EXACT_MASS: 798.67374
CH$SMILES: C(C(OC(=O)CCC=CCCCCCCCCCCC)COC(CCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCCCCCCC
CH$IUPAC: InChI=1S/C51H90O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h22,24,27,29,35-36,38-39,48H,4-21,23,25-26,28,30-34,37,40-47H2,1-3H3/b24-22-,29-27-,38-35-,39-36-
CH$LINK: INCHIKEY ZZRGFLVYILOXAK-XAGYIBRRSA-N
SP$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 55.248665 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$FOCUSED_ION: BASE_PEAK 547.450867
MS$FOCUSED_ION: PRECURSOR_M/Z 816.7
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-00dj-0000091000-0313302391fa961834b2
PK$ANNOTATION: m/z num type mass error(ppm)
  285.2162 1 [{14:0}-OH]+ 285.24297 -93.8498151242748
  311.2436 1 [{16:1}-OH]+ 311.25862 -48.2556916817041
  335.2610 1 [{18:3}-OH]+ 335.25862 7.09899718616178
  521.4401 1 [{14:0-16:1}-OH]+ 521.45699 -32.3900155216817
  545.4567 1 [{14:0-18:3}-OH]+ 545.45699 -0.531664284041219
  571.5754 1 [{16:1-18:3}-OH]+ 571.47264 179.816132579837
PK$NUM_PEAK: 248
PK$PEAK: m/z int. rel.int.
  207.1601 0.5 2
  211.1924 2.0 8
  212.1758 0.5 2
  213.5036 0.5 2
  213.9889 0.5 2
  215.1653 0.5 2
  217.1884 0.5 2
  219.2050 1.5 6
  221.2788 1.0 4
  229.1607 0.5 2
  235.1401 1.5 6
  236.2086 0.5 2
  237.2157 4.0 15
  241.4628 0.5 2
  241.8123 0.5 2
  243.1964 1.0 4
  243.8481 0.5 2
  245.2211 3.0 11
  246.3123 0.5 2
  247.3217 1.5 6
  249.1628 2.0 8
  249.9050 0.5 2
  251.6091 0.5 2
  253.1657 0.5 2
  255.1973 0.5 2
  256.2247 0.5 2
  257.1941 1.5 6
  259.1900 1.0 4
  261.2716 0.5 2
  262.6842 0.5 2
  263.2339 17.0 65
  264.0869 3.5 13
  265.2242 3.0 11
  266.2628 0.5 2
  267.2072 0.5 2
  268.9781 0.5 2
  271.2660 0.5 2
  273.2361 0.5 2
  275.2044 0.5 2
  279.1131 1.0 4
  280.5147 0.5 2
  281.1158 0.5 2
  283.2475 0.5 2
  285.2162 5.0 19
  286.1293 1.0 4
  288.3071 0.5 2
  291.2419 0.5 2
  291.7127 1.0 4
  293.2465 1.0 4
  298.9956 0.5 2
  305.2496 0.5 2
  310.2560 1.0 4
  311.2436 5.5 21
  312.9307 0.5 2
  313.5277 1.5 6
  314.2676 0.5 2
  318.1713 0.5 2
  319.2561 6.0 23
  320.2471 1.0 4
  321.3020 1.0 4
  321.8204 0.5 2
  323.3206 0.5 2
  332.1703 0.5 2
  335.2610 0.5 2
  337.2738 3.5 13
  338.3498 1.5 6
  339.2827 3.0 11
  340.2598 0.5 2
  340.9466 1.0 4
  343.2888 0.5 2
  347.3282 0.5 2
  347.7175 0.5 2
  349.8174 0.5 2
  355.3368 0.5 2
  356.9029 0.5 2
  361.2758 0.5 2
  363.2937 0.5 2
  365.2966 1.0 4
  368.5582 0.5 2
  391.2751 0.5 2
  393.3112 0.5 2
  395.2994 0.5 2
  405.3477 0.5 2
  407.3012 0.5 2
  413.3531 0.5 2
  415.4022 0.5 2
  419.3509 0.5 2
  421.3269 0.5 2
  433.2909 0.5 2
  437.3572 0.5 2
  447.4135 0.5 2
  461.3829 1.0 4
  462.0847 0.5 2
  473.4152 1.0 4
  473.8055 0.5 2
  475.3627 1.0 4
  485.0598 0.5 2
  489.1247 0.5 2
  489.7406 0.5 2
  491.4008 1.0 4
  492.3627 0.5 2
  493.3849 1.0 4
  494.6940 0.5 2
  495.4087 0.5 2
  499.4749 1.0 4
  500.3906 0.5 2
  500.9297 0.5 2
  504.9041 0.5 2
  505.4095 0.5 2
  507.3492 0.5 2
  508.8941 0.5 2
  509.4377 0.5 2
  510.0784 0.5 2
  513.5366 1.0 4
  514.8417 1.0 4
  515.5507 1.5 6
  516.3006 1.5 6
  516.9090 0.5 2
  519.4220 148.0 564
  519.5311 4.0 15
  520.4286 5.5 21
  521.4401 249.0 949
  521.8753 1.5 6
  522.0160 2.0 8
  522.4342 11.0 42
  522.8267 2.0 8
  525.8334 0.5 2
  526.5599 3.5 13
  527.4677 1.0 4
  528.1688 1.0 4
  528.5380 1.0 4
  529.1167 0.5 2
  530.1934 4.0 15
  532.2783 1.5 6
  532.7437 0.5 2
  533.4463 3.0 11
  534.4009 0.5 2
  534.9457 0.5 2
  535.4659 1.0 4
  536.5753 1.0 4
  537.3011 0.5 2
  538.1578 0.5 2
  538.5181 1.0 4
  540.3759 2.5 10
  541.5664 0.5 2
  545.4567 4.5 17
  547.4516 262.0 999
  548.4741 7.0 27
  549.1559 1.5 6
  550.3109 1.5 6
  551.3004 4.0 15
  552.5111 3.5 13
  553.4679 1.0 4
  554.2564 3.5 13
  555.9016 0.5 2
  556.4698 0.5 2
  557.2405 0.5 2
  557.5818 0.5 2
  558.4798 0.5 2
  559.2469 2.5 10
  561.1021 1.0 4
  561.4699 0.5 2
  561.7870 0.5 2
  562.3202 1.0 4
  563.4444 1.0 4
  563.9508 1.5 6
  564.5061 0.5 2
  564.8114 0.5 2
  565.7407 0.5 2
  568.2395 1.0 4
  569.0183 0.5 2
  569.4526 0.5 2
  569.8998 0.5 2
  571.5754 1.5 6
  573.4684 175.0 667
  574.4791 9.0 34
  575.4734 13.0 50
  576.4834 2.5 10
  577.2740 6.0 23
  578.5421 5.0 19
  579.5521 0.5 2
  580.2742 2.5 10
  581.8720 2.5 10
  582.7466 1.0 4
  583.5547 0.5 2
  584.2404 1.5 6
  585.4835 1.5 6
  589.5063 0.5 2
  591.1064 0.5 2
  591.4709 0.5 2
  592.1353 0.5 2
  593.5171 0.5 2
  595.1487 1.0 4
  596.0503 0.5 2
  596.4817 1.0 4
  597.3974 1.0 4
  597.9276 1.0 4
  598.6150 1.0 4
  599.8136 9.0 34
  601.4957 166.0 633
  601.6492 3.0 11
  602.5004 8.0 31
  607.3139 1.5 6
  608.5329 1.0 4
  609.0613 1.0 4
  609.8015 1.5 6
  610.5884 1.0 4
  610.9258 0.5 2
  612.2498 0.5 2
  613.6285 1.0 4
  614.8757 0.5 2
  617.4808 1.0 4
  619.0850 1.0 4
  619.4980 1.0 4
  620.7180 0.5 2
  621.0915 0.5 2
  622.8406 0.5 2
  623.4287 0.5 2
  624.4050 0.5 2
  625.1813 0.5 2
  628.3445 0.5 2
  628.8950 0.5 2
  629.5598 2.0 8
  632.3100 0.5 2
  633.5897 0.5 2
  635.5520 1.0 4
  637.0039 0.5 2
  638.4371 0.5 2
  645.6000 0.5 2
  646.8113 0.5 2
  650.4521 0.5 2
  658.3824 0.5 2
  664.7861 0.5 2
  678.3556 0.5 2
  698.2593 0.5 2
  702.8508 0.5 2
  717.6045 0.5 2
  721.0077 0.5 2
  732.0043 0.5 2
  773.9755 0.5 2
  783.6627 3.0 11
  785.3074 0.5 2
  801.6890 8.5 32
  802.6037 1.0 4
  807.4269 0.5 2
  848.5121 0.5 2
  919.9514 0.5 2
  959.9028 0.5 2
//