ACCESSION: MSBNK-Chubu_Univ-UT000552
RECORD_TITLE: Triacylglycerol 15:0-18:1-18:1; LC-ESI-QTOF; MS; mouse liver
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$NAME: Triacylglycerol 15:0-18:1-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₅₄H₁₀₀O₆
CH$EXACT_MASS: 844.75199
CH$SMILES: C(=CCCCCCCCCCCCCC)CCC(OC(COC(CCCCCCCCCCCCCC)=O)COC(CCC=CCCCCCCCCCCCCC)=O)=O
CH$IUPAC: InChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h38-39,41-42,51H,4-37,40,43-50H2,1-3H3/b41-38-,42-39-
CH$LINK: INCHIKEY HLOSJHYMSBYQBB-KKBFQYJISA-N
SP$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: liver

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 63.244167 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$FOCUSED_ION: BASE_PEAK 563.476135
MS$FOCUSED_ION: PRECURSOR_M/Z 862.7
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-03i9-0000091000-0b277c01c8faa63872f9
PK$ANNOTATION: m/z num type mass error(ppm)
  339.2581 1 [{18:1}-OH]+ 339.28992 -93.7841006298742
  563.4935 1 [{15:0-18:1}-OH]+ 563.50394 -18.5269334583591
  603.4914 1 [{18:1-18:1}-OH]+ 603.53524 -72.6386747525225
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  225.2226 0.5 38
  239.1430 1.0 77
  240.2247 0.5 38
  251.2356 0.5 38
  265.2765 0.5 38
  280.3713 0.5 38
  297.2484 0.5 38
  325.2489 0.5 38
  328.2687 0.5 38
  339.2581 1.0 77
  340.1512 0.5 38
  515.4737 0.5 38
  535.4039 0.5 38
  549.4759 1.0 77
  550.3987 0.5 38
  561.4381 1.0 77
  561.9393 0.5 38
  562.7773 0.5 38
  563.4935 11.0 845
  564.4849 4.5 346
  566.1611 0.5 38
  566.4796 0.5 38
  566.9767 0.5 38
  567.4484 0.5 38
  567.9332 0.5 38
  572.7025 0.5 38
  575.4509 2.0 154
  576.6299 1.0 77
  577.5005 9.5 730
  578.5279 4.0 307
  579.4619 1.0 77
  581.1902 0.5 38
  583.4965 1.0 77
  588.5059 1.0 77
  589.5084 13.0 999
  590.5060 3.5 269
  591.4775 3.0 231
  592.4936 1.0 77
  593.5040 0.5 38
  603.4914 4.0 307
  604.0374 0.5 38
  604.4849 1.5 115
  605.5121 0.5 38
  610.6083 0.5 38
  614.9024 0.5 38
  617.5206 0.5 38
  688.4752 0.5 38
  724.8514 0.5 38
  845.7539 0.5 38
  990.3306 0.5 38
//