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MassBank Record: UT000509

Triacylglycerol 4:0-18:1-18:2; LC-ESI-QTOF; MS; mouse WAT

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: UT000509
RECORD_TITLE: Triacylglycerol 4:0-18:1-18:2; 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$NAME: Triacylglycerol 4:0-18:1-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C43H76O6
CH$EXACT_MASS: 688.56419
CH$SMILES: C(CCCCCC)CCCC=CCC=CCCC(OCC(OC(CCC=CCCCCCCCCCCCCC)=O)COC(CCC)=O)=O
CH$IUPAC: InChI=1S/C43H76O6/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42(45)48-39-40(38-47-41(44)35-6-3)49-43(46)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h23,25,29-32,40H,4-22,24,26-28,33-39H2,1-3H3/b25-23-,31-29-,32-30-
CH$LINK: INCHIKEY KVLSXISIBOLLDR-UYTXTCNLSA-N
SP$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: 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 43.695835 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$FOCUSED_ION: BASE_PEAK 407.290436
MS$FOCUSED_ION: PRECURSOR_M/Z 706.6
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-0pb9-0010904000-822472aa35dc1d550f7b
PK$ANNOTATION: m/z num type mass error(ppm)
  337.2345 1 [{18:2}-OH]+ 337.27427 -117.915902686487
  339.3321 1 [{18:1}-OH]+ 339.28992 124.318458974644
  407.2950 1 [{4:0-18:2}-OH]+ 407.31613 -51.8761680269598
  409.3030 1 [{4:0-18:1}-OH]+ 409.33178 -70.3097130645057
  601.4619 1 [{18:1-18:2}-OH]+ 601.51959 -95.9071008809199
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  200.1239 0.5 14
  241.1800 0.5 14
  245.2002 2.0 57
  247.2459 1.0 29
  248.2488 1.0 29
  261.2024 0.5 14
  263.2051 3.0 86
  263.6222 1.0 29
  264.2137 2.0 57
  265.2395 2.0 57
  265.7563 0.5 14
  266.0794 0.5 14
  267.0060 0.5 14
  283.2114 0.5 14
  284.1448 1.0 29
  301.2543 1.0 29
  305.2496 0.5 14
  319.2227 1.0 29
  320.2375 0.5 14
  321.8877 0.5 14
  322.2720 0.5 14
  337.2345 0.5 14
  339.3321 0.5 14
  340.2302 0.5 14
  353.8446 0.5 14
  377.7216 0.5 14
  379.3102 1.0 29
  382.2722 0.5 14
  387.3241 0.5 14
  395.2568 0.5 14
  396.7165 0.5 14
  405.3262 1.5 43
  406.2128 2.5 71
  407.2950 29.5 842
  408.2709 11.0 314
  409.3030 35.0 999
  410.3044 12.0 343
  411.3200 1.0 29
  412.0533 1.0 29
  412.8417 0.5 14
  413.9847 0.5 14
  414.8131 0.5 14
  415.3149 0.5 14
  416.2975 0.5 14
  422.7788 0.5 14
  424.1671 0.5 14
  432.8786 0.5 14
  441.9601 0.5 14
  446.3608 0.5 14
  478.3616 0.5 14
  499.3492 0.5 14
  528.4765 2.0 57
  545.4234 0.5 14
  573.4587 1.0 29
  577.4531 0.5 14
  586.9353 0.5 14
  594.7568 0.5 14
  599.5127 1.0 29
  600.1093 0.5 14
  601.4619 29.0 828
  602.4640 10.0 285
  603.4936 3.0 86
  605.4902 3.0 86
  608.9820 0.5 14
  617.2545 0.5 14
  642.7463 0.5 14
  689.5854 0.5 14
  701.3611 0.5 14
  721.4822 0.5 14
  1022.8762 0.5 14
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