ACCESSION: MSBNK-Chubu_Univ-UT000524
RECORD_TITLE: Triacylglycerol 14:0-16:0-18:2; 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$NAME: Triacylglycerol 14:0-16:0-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₅₁H₉₄O₆
CH$EXACT_MASS: 802.70504
CH$SMILES: C(CCCCCCCCCCCCC(=O)OC(COC(=O)CCC=CCC=CCCCCCCCCCC)COC(CCCCCCCCCCCCC)=O)CC
CH$IUPAC: InChI=1S/C51H94O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h27,29,35,38,48H,4-26,28,30-34,36-37,39-47H2,1-3H3/b29-27-,38-35-
CH$LINK: INCHIKEY FOJARNPMBSAHNV-IUTHSNSWSA-N
SP$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 61.848167 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$FOCUSED_ION: BASE_PEAK 549.444580
MS$FOCUSED_ION: PRECURSOR_M/Z 820.7
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-0f6t-0000090000-1c5166da3fcb5c44b0ab
PK$ANNOTATION: m/z num type mass error(ppm)
  313.2528 1 [{16:0}-OH]+ 313.27427 -68.5341952916276
  523.4333 1 [{14:0-16:0}-OH]+ 523.47264 -75.1519697379497
  547.3632 1 [{14:0-18:2}-OH]+ 547.47264 -199.900400502114
  575.4734 1 [{16:0-18:2}-OH]+ 575.50394 -53.0665350440061
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  211.1710 1.0 29
  237.2136 0.5 15
  239.2175 1.0 29
  265.2329 0.5 15
  313.2528 1.5 44
  521.4326 2.5 73
  522.6278 1.0 29
  523.4333 14.0 411
  524.4072 2.0 59
  529.1044 0.5 15
  543.8927 1.0 29
  545.7485 0.5 15
  546.1363 0.5 15
  547.3632 0.5 15
  547.9647 0.5 15
  548.3532 0.5 15
  548.7921 0.5 15
  549.4427 34.0 999
  550.4562 3.5 103
  551.4581 19.0 558
  552.4481 1.5 44
  553.3041 0.5 15
  554.3752 2.5 73
  555.6366 0.5 15
  556.2930 0.5 15
  556.7350 0.5 15
  560.2019 0.5 15
  562.2314 1.0 29
  564.7606 0.5 15
  570.0148 0.5 15
  575.4734 0.5 15
  575.9359 0.5 15
  576.4500 0.5 15
  577.4822 11.5 338
  578.4313 0.5 15
  579.1011 0.5 15
  580.4933 0.5 15
  581.0870 1.0 29
  581.5518 0.5 15
  582.6110 0.5 15
  586.3777 0.5 15
  589.0516 0.5 15
  602.4725 0.5 15
  604.4059 0.5 15
  605.4066 0.5 15
  608.9292 0.5 15
  617.1615 0.5 15
  799.3383 0.5 15
  864.9829 0.5 15
//