ACCESSION: MSBNK-Chubu_Univ-UT000534
RECORD_TITLE: Triacylglycerol 12:0-16:0-16:0; 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$NAME: Triacylglycerol 12:0-16:0-16:0
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₄₇H₉₀O₆
CH$EXACT_MASS: 750.67374
CH$SMILES: C(CCCCCCCCC(OCC(COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCC)=O)=O)CC
CH$IUPAC: InChI=1S/C47H90O6/c1-4-7-10-13-16-19-21-23-25-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-27-18-15-12-9-6-3)53-47(50)41-38-35-32-29-26-24-22-20-17-14-11-8-5-2/h44H,4-43H2,1-3H3
CH$LINK: COMPTOX DTXSID30967278
CH$LINK: INCHIKEY ZCHDZACIKMGEJU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:151260
SP$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 58.589668 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$FOCUSED_ION: BASE_PEAK 495.408722
MS$FOCUSED_ION: PRECURSOR_M/Z 768.7
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-0fdk-0010590000-419da8d2d5b2dd305055
PK$ANNOTATION: m/z num type mass error(ppm)
  257.1855 1 [{12:0}-OH]+ 257.21167 -101.744994696531
  313.2339 1 [{16:0}-OH]+ 313.27427 -128.864716530968
  495.4084 1 [{12:0-16:0}-OH]+ 495.44134 -66.4861757399035
  551.4586 1 [{16:0-16:0}-OH]+ 551.50394 -82.2115613532996
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  211.1606 3.0 87
  212.1992 1.0 29
  213.1283 0.5 14
  216.7940 0.5 14
  221.1952 1.0 29
  228.2053 0.5 14
  239.2093 2.0 58
  240.2372 1.0 29
  257.1855 0.5 14
  269.2328 0.5 14
  313.2339 1.0 29
  467.3652 1.0 29
  468.3670 0.5 14
  469.1900 0.5 14
  491.6264 0.5 14
  493.2066 0.5 14
  493.7180 0.5 14
  494.2535 0.5 14
  495.4084 34.5 999
  496.4213 6.5 188
  497.3929 3.0 87
  497.9683 1.0 29
  498.6435 0.5 14
  499.7321 0.5 14
  504.9161 0.5 14
  507.0478 0.5 14
  507.3492 0.5 14
  510.4897 0.5 14
  513.4213 0.5 14
  513.9189 0.5 14
  519.2062 1.0 29
  520.6040 0.5 14
  521.2640 0.5 14
  521.7530 0.5 14
  522.4381 1.0 29
  523.4491 28.0 811
  524.4247 11.0 319
  525.4284 1.0 29
  526.5212 1.5 43
  527.3817 0.5 14
  527.7751 0.5 14
  542.3143 0.5 14
  547.4571 1.0 29
  549.6328 0.5 14
  550.4490 0.5 14
  551.4586 16.5 478
  552.4810 6.5 188
  553.4721 1.5 43
  554.6651 0.5 14
  556.4067 0.5 14
  557.8600 0.5 14
  558.2648 0.5 14
  558.6696 0.5 14
  559.8598 0.5 14
  574.3821 0.5 14
  574.7801 0.5 14
  575.4605 0.5 14
  576.4756 0.5 14
  577.4145 0.5 14
  590.3386 0.5 14
  883.4412 0.5 14
//