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MassBank Record: UT000530

Triacylglycerol 4:0-16:0-18:1; LC-ESI-QTOF; MS; mouse WAT

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

ACCESSION: UT000530
RECORD_TITLE: Triacylglycerol 4:0-16:0-18:1; 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$NAME: Triacylglycerol 4:0-16:0-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C41H76O6
CH$EXACT_MASS: 664.56419
CH$SMILES: C(=CCCCCCCCCCCCCC)CCC(OCC(COC(CCC)=O)OC(=O)CCCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C41H76O6/c1-4-7-9-11-13-15-17-19-20-22-23-25-27-29-31-34-40(43)46-37-38(36-45-39(42)33-6-3)47-41(44)35-32-30-28-26-24-21-18-16-14-12-10-8-5-2/h27,29,38H,4-26,28,30-37H2,1-3H3/b29-27-
CH$LINK: INCHIKEY OZNPZPANGNPSFZ-OHYPFYFLSA-N
SP$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 46.988834 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$FOCUSED_ION: BASE_PEAK 409.281067
MS$FOCUSED_ION: PRECURSOR_M/Z 682.6
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-0560-0028960000-bbb1ca27368bc839afa6
PK$ANNOTATION: m/z num type mass error(ppm)
  313.2686 1 [{16:0}-OH]+ 313.27427 -18.0991563718564
  383.2790 1 [{4:0-16:0}-OH]+ 383.31613 -96.8652167076574
  409.2919 1 [{4:0-18:1}-OH]+ 409.33178 -97.4270798128168
  409.3921 1 [{4:0-18:1}-OH]+ 409.33178 147.362122726085
  577.4688 1 [{16:0-18:1}-OH]+ 577.51959 -87.9450686685907
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  221.2071 1.0 15
  222.7626 0.5 7
  223.2023 0.5 7
  237.1229 0.5 7
  238.1959 0.5 7
  239.2166 6.5 95
  240.2289 2.0 29
  240.7063 1.0 15
  241.4794 1.0 15
  245.1206 0.5 7
  247.1954 1.0 15
  248.2108 2.0 29
  256.2333 0.5 7
  264.3442 0.5 7
  264.6751 0.5 7
  265.2242 6.0 88
  266.2308 4.5 66
  268.6577 1.0 15
  270.7504 1.0 15
  312.6087 0.5 7
  313.2686 1.5 22
  321.2412 1.5 22
  323.2821 0.5 7
  328.7636 0.5 7
  335.3395 0.5 7
  355.2459 1.0 15
  378.9193 0.5 7
  381.7243 8.0 118
  383.2790 64.0 940
  384.2822 12.0 176
  385.2931 1.0 15
  385.9397 3.0 44
  386.5847 2.5 37
  387.1977 0.5 7
  388.1834 1.0 15
  389.8255 1.0 15
  390.3543 0.5 7
  395.5124 0.5 7
  397.8798 0.5 7
  398.7204 1.5 22
  399.8259 0.5 7
  404.1629 0.5 7
  406.6587 4.0 59
  407.7660 1.0 15
  409.2919 68.0 999
  409.3921 2.0 29
  410.3135 16.0 235
  411.3146 3.0 44
  412.1348 2.5 37
  412.7764 0.5 7
  413.6253 1.0 15
  414.1482 0.5 7
  415.3803 0.5 7
  416.3193 0.5 7
  417.2703 0.5 7
  418.8741 1.0 15
  420.4041 0.5 7
  421.1455 1.0 15
  425.4250 0.5 7
  433.0346 0.5 7
  435.7798 0.5 7
  445.0270 0.5 7
  485.3900 0.5 7
  505.0966 0.5 7
  526.6933 0.5 7
  574.2411 1.5 22
  575.5504 1.0 15
  576.0452 1.0 15
  576.6107 1.0 15
  577.4688 40.0 588
  578.4468 19.5 286
  579.4713 5.5 81
  580.9192 1.0 15
  582.3912 1.0 15
  585.1984 0.5 7
  588.0124 0.5 7
  594.0650 0.5 7
  596.2856 0.5 7
  601.2379 0.5 7
  617.9065 0.5 7
  631.9196 0.5 7
  638.5994 0.5 7
  855.1221 0.5 7
//

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