ACCESSION: MSBNK-Chubu_Univ-UT000513
RECORD_TITLE: Triacylglycerol 13:0-16:0-18:0; 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$NAME: Triacylglycerol 13:0-16:0-18:0
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₅₀H₉₆O₆
CH$EXACT_MASS: 792.72069
CH$SMILES: C(C)CCCCCCCCCCC(=O)OCC(COC(CCCCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C50H96O6/c1-4-7-10-13-16-19-22-24-25-27-28-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-21-18-15-12-9-6-3)56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h47H,4-46H2,1-3H3
CH$LINK: INCHIKEY MRWHKENJCXAILM-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:132993241
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 63.687668 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$FOCUSED_ION: BASE_PEAK 537.450012
MS$FOCUSED_ION: PRECURSOR_M/Z 810.7
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-000i-0000090000-c79334475c4ead16edb3
PK$ANNOTATION: m/z num type mass error(ppm)
  313.2812 1 [{16:0}-OH]+ 313.27427 22.1211911211578
  509.4378 1 [{13:0-16:0}-OH]+ 509.45699 -37.6675565881182
  537.4600 1 [{13:0-18:0}-OH]+ 537.48829 -52.6337048198203
  537.7604 1 [{13:0-18:0}-OH]+ 537.48829 506.262192242361
  579.3201 1 [{16:0-18:0}-OH]+ 579.53524 -371.22850372312
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  211.2021 0.5 4
  221.2045 1.5 11
  225.2186 3.0 23
  226.1986 1.5 11
  227.2197 0.5 4
  239.2300 2.0 15
  239.8597 0.5 4
  240.2413 1.0 8
  240.9638 0.5 4
  245.2882 0.5 4
  267.2773 0.5 4
  285.2153 0.5 4
  286.2561 0.5 4
  299.2365 0.5 4
  300.2469 1.0 8
  313.2812 1.5 11
  314.2676 0.5 4
  314.6474 0.5 4
  317.8180 0.5 4
  328.2783 0.5 4
  495.3730 0.5 4
  496.4520 1.0 8
  497.3770 0.5 4
  499.6005 0.5 4
  509.4378 2.0 15
  510.4715 1.0 8
  511.5427 0.5 4
  512.3179 0.5 4
  521.5940 0.5 4
  523.4326 11.0 83
  524.4675 3.0 23
  525.4652 1.0 8
  533.4484 1.0 8
  534.9890 1.0 8
  535.9145 2.5 19
  537.4600 132.0 999
  537.7604 1.5 11
  538.4624 59.5 450
  538.9903 1.5 11
  539.4761 7.0 53
  540.9684 0.5 4
  541.6138 2.5 19
  543.0346 2.0 15
  544.0363 0.5 4
  544.6858 1.0 8
  545.2733 1.0 8
  545.5859 0.5 4
  546.5743 0.5 4
  549.4551 6.0 45
  551.4712 42.0 318
  552.4915 31.0 235
  553.4793 5.0 38
  554.8846 2.5 19
  555.3968 0.5 4
  555.8890 0.5 4
  556.4193 0.5 4
  557.2531 1.5 11
  557.8347 0.5 4
  558.9312 1.5 11
  559.4671 0.5 4
  559.8598 0.5 4
  560.2653 1.0 8
  561.2289 1.0 8
  562.2228 1.5 11
  563.1584 0.5 4
  564.0482 0.5 4
  564.4807 0.5 4
  565.4892 14.0 106
  565.9445 0.5 4
  566.5114 2.0 15
  567.5037 1.5 11
  568.2905 1.0 8
  568.9289 1.0 8
  569.9702 1.0 8
  572.2668 0.5 4
  573.1766 0.5 4
  574.7801 0.5 4
  579.3201 1.5 11
  581.9778 0.5 4
  586.7797 0.5 4
  587.8437 0.5 4
  588.4279 0.5 4
  590.3647 0.5 4
  593.4780 0.5 4
  594.5219 0.5 4
  596.4425 0.5 4
  601.4741 0.5 4
  607.9254 0.5 4
  616.3105 0.5 4
  645.4368 0.5 4
  773.4095 0.5 4
  1034.8459 0.5 4
//