ACCESSION: MSBNK-Chubu_Univ-UT000519
RECORD_TITLE: Triacylglycerol 10:0-16:0-18:1; 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$NAME: Triacylglycerol 10:0-16:0-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₄₇H₈₈O₆
CH$EXACT_MASS: 748.65809
CH$SMILES: C(CCC=CCCC(=O)OCC(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCCCC)=O)CCCCCCCCCC
CH$IUPAC: InChI=1S/C47H88O6/c1-4-7-10-13-16-18-20-22-23-25-26-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-15-12-9-6-3)53-47(50)41-38-35-32-29-27-24-21-19-17-14-11-8-5-2/h31,34,44H,4-30,32-33,35-43H2,1-3H3/b34-31-
CH$LINK: INCHIKEY FWWKWLAGVGBURZ-NMSHJFGGSA-N
SP$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 55.520668 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$FOCUSED_ION: BASE_PEAK 493.396790
MS$FOCUSED_ION: PRECURSOR_M/Z 766.6
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-00r7-0010890000-fc70a568ee5102d2899b
PK$ANNOTATION: m/z num type mass error(ppm)
  229.1607 1 [{10:0}-OH]+ 229.18037 -85.8275950947246
  313.2338 1 [{16:0}-OH]+ 313.27427 -129.183925638156
  339.2483 1 [{18:1}-OH]+ 339.28992 -122.667953118157
  467.3768 1 [{10:0-16:0}-OH]+ 467.41004 -71.1152888371374
  493.3871 1 [{10:0-18:1}-OH]+ 493.42569 -78.2083316334811
  577.4777 1 [{16:0-18:1}-OH]+ 577.51959 -72.5343360213403
  577.5946 1 [{16:0-18:1}-OH]+ 577.51959 129.883039984878
  766.5605 1 [M+NH4]+ 766.69246 -172.115948551177
PK$NUM_PEAK: 153
PK$PEAK: m/z int. rel.int.
  200.1845 0.5 7
  210.1763 0.5 7
  211.1904 3.0 43
  212.1992 0.5 7
  219.2129 1.0 14
  229.1607 1.0 14
  233.1820 0.5 7
  237.2219 1.5 22
  237.7251 0.5 7
  238.3309 1.5 22
  239.2189 6.0 86
  240.2413 1.0 14
  241.4129 0.5 7
  247.2038 1.0 14
  248.2235 1.0 14
  256.2505 0.5 7
  257.1984 1.0 14
  258.1997 1.0 14
  263.0053 0.5 7
  265.2398 5.0 72
  266.2220 1.5 22
  267.4698 0.5 7
  280.1561 0.5 7
  283.2205 0.5 7
  284.2486 0.5 7
  285.1972 0.5 7
  286.2108 0.5 7
  293.2372 0.5 7
  296.2154 0.5 7
  310.2842 0.5 7
  311.1903 0.5 7
  313.2338 1.0 14
  314.2296 0.5 7
  321.1196 1.0 14
  328.0068 0.5 7
  339.2483 1.0 14
  341.9409 0.5 7
  419.3839 0.5 7
  420.3712 0.5 7
  438.4328 0.5 7
  439.3189 1.0 14
  440.8802 0.5 7
  462.9252 0.5 7
  463.2939 0.5 7
  464.2394 1.0 14
  465.3880 3.0 43
  466.2778 2.0 29
  467.3768 66.0 949
  468.3770 26.5 381
  469.3640 2.0 29
  470.8383 0.5 7
  471.1869 0.5 7
  471.8613 0.5 7
  472.5748 1.5 22
  473.1065 1.0 14
  474.0619 1.0 14
  479.5099 0.5 7
  480.6831 0.5 7
  483.7517 0.5 7
  484.5646 0.5 7
  485.3074 0.5 7
  488.3198 0.5 7
  489.9065 0.5 7
  490.8670 4.0 57
  491.9351 0.5 7
  493.3871 67.0 963
  494.3912 30.0 431
  495.3975 34.0 489
  495.5220 2.0 29
  496.4075 13.0 187
  497.4709 3.5 50
  498.7074 6.0 86
  500.0673 0.5 7
  500.5823 0.5 7
  501.5571 1.5 22
  502.8609 1.0 14
  503.4494 1.0 14
  504.0022 0.5 7
  505.0123 0.5 7
  506.5536 0.5 7
  508.5318 0.5 7
  510.4292 0.5 7
  511.3731 0.5 7
  511.7727 0.5 7
  513.2151 0.5 7
  516.5926 0.5 7
  517.9260 1.0 14
  518.4805 0.5 7
  519.0050 0.5 7
  519.6882 1.0 14
  520.4086 2.0 29
  521.4090 69.5 999
  522.4165 25.5 367
  523.4421 2.5 36
  524.4085 3.5 50
  525.9685 0.5 7
  526.3615 1.0 14
  527.3817 0.5 7
  527.9720 0.5 7
  528.3165 0.5 7
  534.0132 1.5 22
  534.7847 0.5 7
  541.1429 0.5 7
  542.1273 0.5 7
  543.4744 0.5 7
  545.5484 1.0 14
  545.9987 0.5 7
  546.3115 1.0 14
  547.7307 1.5 22
  548.6040 1.0 14
  549.4475 51.0 733
  550.4618 23.5 338
  551.4569 7.5 108
  553.0397 2.5 36
  553.9341 1.0 14
  555.0751 1.0 14
  558.8215 0.5 7
  560.8104 0.5 7
  564.4297 1.0 14
  565.3842 0.5 7
  566.2630 0.5 7
  572.4078 0.5 7
  573.4202 1.0 14
  575.0624 0.5 7
  575.3964 1.0 14
  575.9102 1.0 14
  576.6814 1.5 22
  577.4777 24.5 352
  577.5946 3.0 43
  578.5075 17.5 252
  579.4730 3.5 50
  580.2838 2.0 29
  581.2289 0.5 7
  582.9729 0.5 7
  586.4231 1.0 14
  588.8956 0.5 7
  596.1417 0.5 7
  599.2047 0.5 7
  603.3402 0.5 7
  604.8535 0.5 7
  605.5121 0.5 7
  606.6061 0.5 7
  614.2255 0.5 7
  615.6594 0.5 7
  616.0048 0.5 7
  622.9075 0.5 7
  731.5771 1.0 14
  732.6129 0.5 7
  733.8162 0.5 7
  737.3884 0.5 7
  766.5605 0.5 7
  942.5641 0.5 7
  945.7063 0.5 7
//