ACCESSION: MSBNK-Chubu_Univ-UT000559
RECORD_TITLE: Triacylglycerol 18:1-18:2-18:2; 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$NAME: Triacylglycerol 18:1-18:2-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₅₇H₁₀₀O₆
CH$EXACT_MASS: 880.75199
CH$SMILES: C(CC=CCC=CCCCCCCCCCC)C(=O)OC(COC(CCC=CCCCCCCCCCCCCC)=O)COC(=O)CCC=CCC=CCCCCCCCCCC
CH$IUPAC: InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h31,33-34,36,40-45,54H,4-30,32,35,37-39,46-53H2,1-3H3/b34-31-,36-33-,43-40-,44-41-,45-42-
CH$LINK: INCHIKEY RFWIDAUHTKMSQG-BYJBMJJDSA-N
SP$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 60.805500 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$FOCUSED_ION: BASE_PEAK 577.504517
MS$FOCUSED_ION: PRECURSOR_M/Z 898.7
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-004i-0031093000-28e75f9e24e18b97c6dd
PK$ANNOTATION: m/z num type mass error(ppm)
  337.2542 1 [{18:2}-OH]+ 337.27427 -59.5064663544468
  339.2618 1 [{18:1}-OH]+ 339.28992 -82.8789726497069
  599.4680 1 [{18:2-18:2}-OH]+ 599.50394 -59.9495643014161
  601.4741 1 [{18:1-18:2}-OH]+ 601.51959 -75.6251346693006
  898.7847 1 [M+NH4]+ 898.78637 -1.85806110966065
PK$NUM_PEAK: 119
PK$PEAK: m/z int. rel.int.
  202.1588 0.5 10
  203.1877 1.5 30
  203.5848 0.5 10
  204.2040 1.0 20
  204.6748 1.0 20
  205.2151 0.5 10
  205.6372 1.0 20
  217.1252 1.0 20
  230.7032 0.5 10
  239.2134 2.0 40
  240.1998 1.0 20
  241.1800 1.0 20
  259.2072 1.0 20
  265.2474 3.0 61
  266.3677 0.5 10
  269.2152 3.5 71
  270.2045 2.0 40
  271.1955 0.5 10
  278.2148 0.5 10
  286.7364 0.5 10
  287.2317 5.0 101
  288.2162 2.5 50
  289.1987 1.5 30
  290.2559 0.5 10
  292.9989 0.5 10
  293.5124 0.5 10
  295.2256 1.0 20
  296.3214 1.0 20
  297.9689 0.5 10
  303.2230 0.5 10
  307.1985 0.5 10
  309.9825 0.5 10
  311.8235 0.5 10
  312.4383 0.5 10
  313.2408 7.5 151
  313.8406 0.5 10
  314.2581 1.0 20
  316.3021 0.5 10
  319.2610 0.5 10
  332.8048 0.5 10
  337.2542 0.5 10
  339.2618 4.0 81
  339.7168 0.5 10
  340.2796 2.0 40
  340.9614 0.5 10
  343.2094 1.0 20
  352.5868 0.5 10
  369.2574 1.0 20
  376.6090 0.5 10
  404.3674 0.5 10
  423.0981 0.5 10
  451.4202 0.5 10
  454.6224 0.5 10
  470.1299 0.5 10
  495.1466 0.5 10
  503.4254 0.5 10
  515.4737 0.5 10
  521.4717 0.5 10
  523.4053 0.5 10
  526.5090 0.5 10
  528.3657 0.5 10
  534.4628 1.0 20
  551.4670 7.0 141
  552.4733 1.0 20
  569.7721 0.5 10
  572.8370 1.0 20
  573.3561 0.5 10
  573.9075 0.5 10
  574.9469 1.5 30
  575.4605 0.5 10
  576.3246 2.0 40
  577.4963 49.5 999
  578.4971 18.5 373
  578.6245 2.0 40
  579.5135 2.0 40
  580.6096 2.0 40
  581.5581 2.0 40
  582.2879 0.5 10
  583.1280 0.5 10
  584.0074 0.5 10
  584.7970 0.5 10
  586.0925 0.5 10
  590.0396 0.5 10
  597.2993 3.0 61
  598.1828 0.5 10
  599.4680 5.5 111
  600.5029 2.0 40
  601.4741 1.0 20
  602.5382 1.0 20
  603.5112 0.5 10
  607.5427 0.5 10
  616.5364 1.0 20
  617.4674 0.5 10
  620.8246 0.5 10
  622.0926 0.5 10
  623.4621 1.0 20
  623.8566 0.5 10
  625.5001 16.5 333
  626.5178 7.0 141
  627.4792 2.0 40
  628.5458 0.5 10
  629.4456 1.0 20
  631.6505 0.5 10
  639.6416 0.5 10
  642.4749 0.5 10
  643.4659 1.0 20
  652.8029 0.5 10
  690.3168 0.5 10
  715.6695 0.5 10
  716.0707 0.5 10
  718.6950 0.5 10
  813.7911 1.0 20
  879.1338 0.5 10
  881.8108 1.0 20
  882.6934 1.0 20
  883.6959 0.5 10
  890.1218 0.5 10
  898.7847 0.5 10
  899.7963 0.5 10
//