ACCESSION: MSBNK-Chubu_Univ-UT000527
RECORD_TITLE: Triacylglycerol 10:0-18:1-18:2; 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$NAME: Triacylglycerol 10:0-18:1-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₄₉H₈₈O₆
CH$EXACT_MASS: 772.65809
CH$SMILES: C(C(OC(CCC=CCCCCCCCCCCCCC)=O)COC(=O)CCC=CCC=CCCCCCCCCCC)OC(=O)CCCCCCCCC
CH$IUPAC: InChI=1S/C49H88O6/c1-4-7-10-13-16-18-20-22-24-26-28-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-15-12-9-6-3)55-49(52)43-40-37-34-31-29-27-25-23-21-19-17-14-11-8-5-2/h26,28,33-34,36-37,46H,4-25,27,29-32,35,38-45H2,1-3H3/b28-26-,36-33-,37-34-
CH$LINK: INCHIKEY AAKBCFNYQADTIH-YZTYGCCUSA-N
SP$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 52.487000 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$FOCUSED_ION: BASE_PEAK 493.384949
MS$FOCUSED_ION: PRECURSOR_M/Z 790.6
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-0006-0010792000-5eae0c48f8b995efa990
PK$ANNOTATION: m/z num type mass error(ppm)
  229.1526 1 [{10:0}-OH]+ 229.18037 -121.170936236833
  337.2640 1 [{18:2}-OH]+ 337.27427 -30.449995488809
  339.2729 1 [{18:1}-OH]+ 339.28992 -50.1635887090376
  491.3901 1 [{10:0-18:2}-OH]+ 491.41004 -40.5771115298393
  493.3931 1 [{10:0-18:1}-OH]+ 493.42569 -66.048445916893
  601.4876 1 [{18:1-18:2}-OH]+ 601.51959 -53.1819753367478
PK$NUM_PEAK: 194
PK$PEAK: m/z int. rel.int.
  205.5067 0.5 5
  208.7505 0.5 5
  209.1956 1.0 11
  210.4247 0.5 5
  212.1992 1.0 11
  215.1810 0.5 5
  219.2050 1.0 11
  221.2151 0.5 5
  222.6667 0.5 5
  229.1526 2.0 21
  230.1668 0.5 5
  232.1775 0.5 5
  233.2147 0.5 5
  235.1483 1.0 11
  237.2177 2.0 21
  238.6217 1.0 11
  245.2128 3.0 32
  246.1975 1.5 16
  246.7159 0.5 5
  247.1996 1.0 11
  248.2319 0.5 5
  250.1674 0.5 5
  254.6075 0.5 5
  255.1802 0.5 5
  257.2199 2.0 21
  261.1591 0.5 5
  263.2131 7.0 74
  263.6830 0.5 5
  264.2398 1.0 11
  265.2372 2.0 21
  266.2104 0.5 5
  266.8310 0.5 5
  270.5082 0.5 5
  272.4313 0.5 5
  277.2512 0.5 5
  278.0719 0.5 5
  285.2063 0.5 5
  286.2199 0.5 5
  295.2302 0.5 5
  301.2497 0.5 5
  307.2641 0.5 5
  309.2383 0.5 5
  311.2375 2.0 21
  312.2491 0.5 5
  313.2433 1.0 11
  315.2840 0.5 5
  319.2290 3.0 32
  320.2510 2.5 27
  325.2586 0.5 5
  335.2709 0.5 5
  337.2640 2.0 21
  338.2972 0.5 5
  339.2729 1.0 11
  340.2648 1.0 11
  365.1483 1.0 11
  379.6283 0.5 5
  381.2784 0.5 5
  395.3313 0.5 5
  406.2862 0.5 5
  407.2958 1.0 11
  411.9501 0.5 5
  416.8548 0.5 5
  417.3141 0.5 5
  419.3181 0.5 5
  425.3699 0.5 5
  437.4132 0.5 5
  443.3457 0.5 5
  445.3546 0.5 5
  463.3919 2.0 21
  464.4471 0.5 5
  468.5872 0.5 5
  470.8848 0.5 5
  487.4762 1.5 16
  487.9413 0.5 5
  488.3434 0.5 5
  489.0276 2.5 27
  490.0152 3.0 32
  491.3901 60.0 638
  492.3897 22.0 234
  493.3931 94.0 999
  493.7418 1.5 16
  494.4176 14.0 149
  495.4040 14.0 149
  496.7056 4.0 43
  497.9115 2.0 21
  498.4642 0.5 5
  498.8110 0.5 5
  499.6633 2.0 21
  500.4425 1.5 16
  500.9657 0.5 5
  501.2893 0.5 5
  501.7449 0.5 5
  502.0928 1.0 11
  502.9449 0.5 5
  503.7257 0.5 5
  504.4650 1.0 11
  505.4616 1.5 16
  506.0236 0.5 5
  506.4331 1.0 11
  507.0719 0.5 5
  507.3734 0.5 5
  509.5465 0.5 5
  511.8091 0.5 5
  512.7301 1.0 11
  514.0099 1.0 11
  515.6924 0.5 5
  516.3331 3.0 32
  517.3978 7.0 74
  517.9077 0.5 5
  518.3952 1.5 16
  519.4181 66.0 701
  520.4167 18.0 191
  521.4276 9.0 96
  521.9823 2.0 21
  522.5570 3.5 37
  523.4604 1.0 11
  524.7536 1.0 11
  525.5061 3.0 32
  526.2510 0.5 5
  527.4799 1.0 11
  528.1565 0.5 5
  528.5011 1.0 11
  530.2011 1.0 11
  531.0397 0.5 5
  532.0765 0.5 5
  533.3989 0.5 5
  533.8875 1.0 11
  535.8252 0.5 5
  536.5444 0.5 5
  537.4873 0.5 5
  538.0212 0.5 5
  541.5789 0.5 5
  542.0774 0.5 5
  543.8364 0.5 5
  544.1986 0.5 5
  544.7233 0.5 5
  545.4261 9.0 96
  546.4366 2.0 21
  547.4433 5.0 53
  548.0775 0.5 5
  548.4636 2.5 27
  549.4696 0.5 5
  550.2606 0.5 5
  552.4418 1.0 11
  553.1909 0.5 5
  554.3121 0.5 5
  557.4301 0.5 5
  561.2669 0.5 5
  561.6221 0.5 5
  563.5142 0.5 5
  568.9288 0.5 5
  570.7181 0.5 5
  571.0380 0.5 5
  572.1158 2.5 27
  573.4591 59.0 627
  574.4335 14.0 149
  574.5746 1.5 16
  575.4669 12.0 128
  577.7361 1.0 11
  578.5085 1.0 11
  582.8823 0.5 5
  583.6970 1.0 11
  585.4446 0.5 5
  596.9874 1.5 16
  598.4186 2.0 21
  599.4536 0.5 5
  599.7552 0.5 5
  600.4503 2.0 21
  601.4876 46.0 489
  602.4714 17.5 186
  603.4708 7.5 80
  604.5046 2.0 21
  605.4484 3.0 32
  606.3555 0.5 5
  606.8742 1.5 16
  611.7466 0.5 5
  616.7757 0.5 5
  618.7852 0.5 5
  625.0607 0.5 5
  630.9778 0.5 5
  645.5864 0.5 5
  650.8071 0.5 5
  658.1077 0.5 5
  663.5167 0.5 5
  681.0776 0.5 5
  754.7767 0.5 5
  755.6447 0.5 5
  756.6754 0.5 5
  757.6331 0.5 5
  758.2668 1.0 11
  773.6243 3.5 37
  774.6235 2.0 21
  775.5452 1.5 16
  789.7698 0.5 5
//