ACCESSION: MSBNK-Chubu_Univ-UT000537
RECORD_TITLE: Triacylglycerol 15:0-16:0-18:1; 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$NAME: Triacylglycerol 15:0-16:0-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₅₂H₉₈O₆
CH$EXACT_MASS: 818.73634
CH$SMILES: C(CCCCC(=O)OCC(OC(CCCCCCCCCCCCCCC)=O)COC(CCC=CCCCCCCCCCCCCC)=O)CCCCCCCCC
CH$IUPAC: InChI=1S/C52H98O6/c1-4-7-10-13-16-19-22-25-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2/h36,39,49H,4-35,37-38,40-48H2,1-3H3/b39-36-
CH$LINK: INCHIKEY UOKYBFHTUSDWJW-HYLXNHFUSA-N
SP$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 63.485168 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$FOCUSED_ION: BASE_PEAK 563.450684
MS$FOCUSED_ION: PRECURSOR_M/Z 836.7
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-0ik9-0000090000-e7d4320e4c9090b47bc2
PK$ANNOTATION: m/z num type mass error(ppm)
  339.2729 1 [{18:1}-OH]+ 339.28992 -50.1635887090376
  537.4624 1 [{15:0-16:0}-OH]+ 537.48829 -48.1684912614635
  563.4634 1 [{15:0-18:1}-OH]+ 563.50394 -71.9427090429297
  577.4788 1 [{16:0-18:1}-OH]+ 577.51959 -70.6296387279528
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  245.0367 0.5 125
  339.2729 0.5 125
  471.1288 0.5 125
  535.2306 0.5 125
  537.4624 1.0 250
  538.4476 1.5 375
  549.4383 1.0 250
  551.4041 2.0 500
  552.5027 1.5 375
  561.8886 0.5 125
  563.4634 4.0 999
  564.4297 1.5 375
  565.4033 1.0 250
  565.7661 0.5 125
  566.4669 0.5 125
  567.5250 0.5 125
  568.6735 0.5 125
  577.4788 1.5 375
  578.4699 0.5 125
  579.4941 1.0 250
  580.3516 0.5 125
  583.0374 0.5 125
  652.4473 0.5 125
  837.6299 0.5 125
//