ACCESSION: MSBNK-Chubu_Univ-UT000562
RECORD_TITLE: Triacylglycerol 14:0-16:0-16:0; 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$NAME: Triacylglycerol 14:0-16:0-16:0
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₄₉H₉₄O₆
CH$EXACT_MASS: 778.70504
CH$SMILES: C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(CCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C49H94O6/c1-4-7-10-13-16-19-22-24-27-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-26-21-18-15-12-9-6-3)55-49(52)43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h46H,4-45H2,1-3H3
CH$LINK: COMPTOX DTXSID30972903
CH$LINK: INCHIKEY JWVXCFSNEOMSHH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:4099879
SP$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 62.163334 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$FOCUSED_ION: BASE_PEAK 523.442078
MS$FOCUSED_ION: PRECURSOR_M/Z 796.7
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-00di-0000090000-c41414bf7edcf0cb37e4
PK$ANNOTATION: m/z num type mass error(ppm)
  285.2063 1 [{14:0}-OH]+ 285.24297 -128.557068382842
  313.2623 1 [{16:0}-OH]+ 313.27427 -38.2093301183635
  523.4456 1 [{14:0-16:0}-OH]+ 523.47264 -51.6550396978583
  523.7699 1 [{14:0-16:0}-OH]+ 523.47264 567.861579164961
  551.4700 1 [{16:0-16:0}-OH]+ 551.50394 -61.5408114761899
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  211.1904 2.0 15
  221.2071 1.0 8
  222.2356 0.5 4
  239.2106 3.0 23
  240.3326 2.0 15
  245.4224 0.5 4
  256.2933 0.5 4
  257.2285 0.5 4
  263.2312 0.5 4
  264.1962 0.5 4
  265.2154 0.5 4
  285.2063 1.5 12
  313.2623 1.0 8
  488.2370 0.5 4
  495.4385 3.0 23
  496.4580 2.0 15
  497.3890 1.0 8
  497.7592 0.5 4
  501.4811 0.5 4
  517.1404 1.0 8
  519.2001 1.0 8
  519.8795 1.5 12
  520.6265 3.0 23
  522.2178 1.0 8
  523.4456 129.0 999
  523.7699 2.0 15
  524.4470 54.0 418
  525.4677 5.0 39
  526.4229 1.0 8
  527.4040 5.5 43
  528.4025 0.5 4
  529.1721 1.0 8
  530.2812 1.0 8
  530.9286 0.5 4
  531.8790 0.5 4
  532.3360 1.0 8
  536.6188 0.5 4
  538.9778 0.5 4
  539.6244 0.5 4
  541.8032 0.5 4
  543.8115 0.5 4
  545.5234 0.5 4
  547.5812 2.5 19
  548.4410 0.5 4
  548.8799 0.5 4
  549.5575 1.0 8
  551.4700 50.0 387
  552.5022 20.0 155
  553.4861 9.0 70
  554.8922 1.0 8
  555.3589 0.5 4
  555.7817 1.0 8
  556.7309 1.5 12
  557.2531 0.5 4
  558.0118 0.5 4
  559.4038 0.5 4
  561.1909 0.5 4
  561.7617 0.5 4
  562.1678 0.5 4
  562.6122 0.5 4
  564.3788 0.5 4
  565.3078 0.5 4
  569.1461 0.5 4
  572.5359 0.5 4
  573.4073 0.5 4
  575.5505 1.0 8
  576.4756 1.0 8
  577.4467 1.0 8
  578.4893 1.0 8
  579.5178 1.5 12
  580.4246 1.5 12
  595.8934 0.5 4
  599.5848 0.5 4
  601.4676 1.0 8
  608.1764 0.5 4
  661.2155 0.5 4
  704.8252 0.5 4
//