ACCESSION: MSBNK-Chubu_Univ-UT000533
RECORD_TITLE: Triacylglycerol 12:0-16:0-18:1; 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$NAME: Triacylglycerol 12:0-16:0-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₄₉H₉₂O₆
CH$EXACT_MASS: 776.68939
CH$SMILES: O(C(CCCCCCCCCCC)=O)CC(COC(=O)CCC=CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C49H92O6/c1-4-7-10-13-16-19-21-23-24-26-27-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)55-49(52)43-40-37-34-31-28-25-22-20-17-14-11-8-5-2/h33,36,46H,4-32,34-35,37-45H2,1-3H3/b36-33-
CH$LINK: INCHIKEY JNJIQAXRAOPBBH-NECWGFRUSA-N
SP$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 58.715000 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$FOCUSED_ION: BASE_PEAK 521.435059
MS$FOCUSED_ION: PRECURSOR_M/Z 794.7
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-00dj-0000290000-d8fab2e2e88e38f9aeba
PK$ANNOTATION: m/z num type mass error(ppm)
  313.2148 1 [{16:0}-OH]+ 313.27427 -189.833655984502
  495.4355 1 [{12:0-16:0}-OH]+ 495.44134 -11.7874701373016
  521.4571 1 [{12:0-18:1}-OH]+ 521.45699 0.210947407090373
  577.5229 1 [{16:0-18:1}-OH]+ 577.51959 5.7314073104531
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  237.2054 0.5 100
  313.2148 0.5 100
  495.4355 4.0 799
  496.4401 2.0 400
  521.4571 5.0 999
  522.4626 1.0 200
  523.4789 1.5 300
  524.4562 2.0 400
  525.6064 1.0 200
  527.5292 0.5 100
  546.4116 0.5 100
  549.4602 2.0 400
  550.5621 1.0 200
  551.4837 1.5 300
  552.4733 1.0 200
  553.7955 0.5 100
  556.0531 0.5 100
  577.5229 3.5 699
  578.4957 0.5 100
  580.2613 0.5 100
  598.4840 0.5 100
//