ACCESSION: MSBNK-Chubu_Univ-UT000516
RECORD_TITLE: Triacylglycerol 17:1-18:1-18:1; 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$NAME: Triacylglycerol 17:1-18:1-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₅₆H₁₀₂O₆
CH$EXACT_MASS: 870.76764
CH$SMILES: C(CC)CCCCCCCCCC=CCCC(OCC(COC(CCC=CCCCCCCCCCCCCC)=O)OC(CCC=CCCCCCCCCCCCCC)=O)=O
CH$IUPAC: InChI=1S/C56H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h39-44,53H,4-38,45-52H2,1-3H3/b42-39-,43-40-,44-41-
CH$LINK: INCHIKEY URECVIHFNYVHHN-AGPHHGIASA-N
SP$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 63.075500 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$FOCUSED_ION: BASE_PEAK 589.493408
MS$FOCUSED_ION: PRECURSOR_M/Z 888.8
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-0udu-0000095000-85ca6f2ea39137388510
PK$ANNOTATION: m/z num type mass error(ppm)
  325.2618 1 [{17:1}-OH]+ 325.27427 -38.336877983025
  339.2793 1 [{18:1}-OH]+ 339.28992 -31.3006646351804
  589.4896 1 [{17:1-18:1}-OH]+ 589.51959 -50.8719311600789
  603.5041 1 [{18:1-18:1}-OH]+ 603.53524 -51.5959929697731
  888.7245 1 [M+NH4]+ 888.80202 -87.2185236481977
PK$NUM_PEAK: 307
PK$PEAK: m/z int. rel.int.
  203.1648 0.5 1
  205.1461 0.5 1
  207.1987 0.5 1
  208.1476 0.5 1
  217.1647 0.5 1
  219.2050 1.0 2
  220.1890 0.5 1
  223.1983 1.0 2
  225.2105 1.0 2
  227.1470 0.5 1
  229.2012 0.5 1
  234.2215 0.5 1
  235.2305 0.5 1
  236.6120 0.5 1
  237.2610 2.0 4
  239.2362 2.0 4
  240.1915 0.5 1
  241.1883 0.5 1
  242.8458 0.5 1
  243.2047 0.5 1
  244.4923 1.0 2
  245.2044 1.5 3
  246.2031 1.0 2
  247.2207 1.5 3
  248.2882 1.5 3
  250.0997 0.5 1
  251.2367 4.0 8
  252.2210 1.0 2
  252.7953 1.0 2
  253.2310 1.5 3
  254.2445 1.0 2
  255.2187 1.0 2
  259.2159 1.0 2
  261.2369 1.0 2
  262.3762 1.0 2
  263.2044 7.0 15
  264.2586 3.0 6
  265.2492 15.5 32
  266.2541 1.0 2
  266.8660 0.5 1
  267.2247 1.5 3
  267.7501 1.0 2
  269.1054 1.0 2
  270.2353 0.5 1
  277.2645 1.0 2
  277.8666 0.5 1
  278.2237 0.5 1
  278.5274 0.5 1
  279.2577 3.0 6
  280.3235 3.0 6
  281.0620 0.5 1
  282.2616 1.0 2
  283.2475 1.0 2
  284.9531 0.5 1
  285.5952 0.5 1
  292.2479 1.0 2
  293.2465 1.0 2
  293.8978 0.5 1
  301.2125 0.5 1
  307.2454 2.0 4
  311.2227 3.5 7
  313.2765 3.0 6
  314.2818 1.0 2
  319.2493 4.5 9
  321.2731 1.0 2
  324.8532 0.5 1
  325.2618 3.0 6
  326.3217 1.5 3
  327.2642 4.0 8
  328.2638 2.0 4
  331.0587 0.5 1
  333.2739 0.5 1
  336.6301 1.0 2
  337.2886 2.0 4
  338.2578 0.5 1
  338.6026 1.0 2
  339.2793 8.5 18
  340.2598 3.0 6
  341.2532 2.0 4
  349.4969 0.5 1
  352.1043 0.5 1
  353.2707 1.0 2
  354.2241 1.5 3
  363.2019 0.5 1
  366.7820 0.5 1
  367.3052 0.5 1
  375.3631 0.5 1
  381.3724 0.5 1
  388.4102 0.5 1
  392.8654 0.5 1
  408.2852 0.5 1
  410.6471 0.5 1
  419.3509 0.5 1
  433.1795 0.5 1
  451.3405 0.5 1
  465.5266 1.0 2
  466.5264 0.5 1
  479.4044 0.5 1
  491.4305 1.0 2
  492.3270 0.5 1
  497.4606 0.5 1
  499.1577 0.5 1
  501.4811 1.0 2
  503.4494 1.0 2
  505.4215 0.5 1
  507.3975 0.5 1
  513.4881 1.0 2
  514.4652 0.5 1
  515.4615 0.5 1
  516.5562 0.5 1
  517.5788 0.5 1
  518.7123 0.5 1
  519.3709 0.5 1
  521.0439 0.5 1
  521.4839 0.5 1
  523.4543 0.5 1
  527.5046 0.5 1
  528.4518 0.5 1
  529.4677 1.0 2
  530.5093 0.5 1
  530.9039 0.5 1
  534.0668 0.5 1
  534.4567 1.0 2
  535.4907 0.5 1
  541.3920 0.5 1
  543.4993 0.5 1
  546.4241 0.5 1
  547.4634 1.0 2
  548.4410 1.0 2
  549.4529 1.5 3
  550.4992 0.5 1
  555.4598 0.5 1
  558.1509 0.5 1
  558.4798 0.5 1
  559.4756 1.5 3
  559.9485 0.5 1
  560.5441 0.5 1
  561.0005 0.5 1
  561.4638 11.5 24
  561.9521 0.5 1
  562.4810 4.5 9
  563.0569 0.5 1
  563.5015 2.5 5
  564.9005 0.5 1
  565.4860 0.5 1
  565.8425 0.5 1
  567.4229 0.5 1
  568.2778 0.5 1
  568.5969 0.5 1
  570.0660 0.5 1
  571.1019 0.5 1
  571.4474 0.5 1
  573.4886 4.5 9
  574.4335 2.0 4
  575.4824 100.5 209
  576.4757 35.5 74
  577.4836 23.0 48
  579.4812 2.0 4
  580.2483 1.0 2
  580.8805 0.5 1
  581.4657 1.5 3
  581.9132 1.0 2
  582.4903 1.5 3
  583.6866 2.5 5
  584.4604 1.0 2
  587.4899 8.0 17
  588.1553 1.5 3
  588.4150 2.0 4
  589.4896 480.5 999
  589.9374 6.5 14
  590.4955 213.0 443
  590.7941 1.5 3
  590.9685 5.0 10
  591.5102 186.0 387
  591.9789 1.5 3
  592.1873 1.5 3
  592.5312 46.5 97
  592.7282 5.0 10
  593.1229 4.5 9
  593.5258 16.5 34
  593.8693 1.5 3
  594.5636 2.5 5
  599.9126 1.5 3
  601.4937 100.0 208
  602.3476 2.0 4
  602.5094 52.0 108
  603.5041 235.5 490
  603.9137 2.5 5
  604.0868 2.0 4
  604.4059 3.5 7
  604.5146 100.0 208
  605.3671 1.5 3
  605.5375 21.0 44
  606.5402 1.5 3
  610.4230 1.0 2
  611.2646 2.5 5
  612.5148 1.0 2
  613.1379 1.0 2
  614.1591 1.0 2
  615.5053 91.0 189
  616.5167 45.0 94
  616.6295 2.5 5
  617.5185 50.0 104
  617.6271 3.5 7
  618.4057 2.0 4
  618.5233 12.0 25
  619.5085 3.5 7
  620.7845 1.5 3
  621.7054 1.0 2
  623.6293 1.0 2
  624.3836 2.5 5
  625.8507 1.0 2
  626.5307 2.0 4
  626.9764 0.5 1
  627.3115 0.5 1
  628.0628 0.5 1
  628.9756 1.0 2
  629.5047 10.0 21
  630.5206 2.5 5
  631.1393 0.5 1
  631.5630 2.0 4
  632.7442 2.0 4
  633.6570 1.0 2
  634.8571 0.5 1
  635.2484 0.5 1
  635.7747 0.5 1
  636.7674 3.0 6
  637.4364 0.5 1
  638.0110 1.0 2
  638.6739 1.0 2
  639.3979 1.5 3
  640.7830 2.0 4
  641.4846 0.5 1
  642.0407 0.5 1
  642.3663 0.5 1
  642.7328 0.5 1
  643.4048 2.0 4
  644.0093 0.5 1
  644.6345 1.0 2
  645.1240 1.0 2
  645.5048 0.5 1
  647.7990 1.0 2
  648.4055 0.5 1
  649.0328 0.5 1
  649.5784 0.5 1
  650.4863 1.0 2
  651.2853 1.0 2
  653.1723 1.0 2
  653.6376 0.5 1
  655.7610 0.5 1
  656.0764 0.5 1
  656.8034 0.5 1
  657.9978 0.5 1
  659.9494 0.5 1
  661.1237 1.5 3
  661.6561 1.5 3
  664.9563 1.5 3
  667.3977 0.5 1
  667.8127 0.5 1
  673.8589 0.5 1
  675.6947 0.5 1
  676.3420 1.0 2
  678.0349 0.5 1
  680.5886 0.5 1
  683.3851 0.5 1
  684.7293 0.5 1
  690.6685 0.5 1
  691.4567 0.5 1
  692.2594 0.5 1
  692.7385 0.5 1
  695.3903 0.5 1
  701.5313 0.5 1
  713.9947 0.5 1
  716.4289 0.5 1
  741.7275 0.5 1
  745.7282 0.5 1
  753.4828 0.5 1
  755.4682 0.5 1
  760.5389 0.5 1
  774.6757 0.5 1
  787.6647 0.5 1
  789.7247 0.5 1
  817.8667 0.5 1
  847.3273 0.5 1
  853.7561 7.0 15
  854.7308 4.0 8
  855.6545 1.0 2
  868.3718 0.5 1
  869.7924 0.5 1
  871.7357 10.0 21
  872.7443 4.5 9
  873.7603 3.0 6
  874.7102 0.5 1
  875.3754 0.5 1
  878.1656 0.5 1
  881.8665 0.5 1
  887.7750 0.5 1
  888.1262 0.5 1
  888.7245 2.0 4
  889.7810 3.0 6
  890.7449 1.0 2
  897.6294 0.5 1
  948.7383 0.5 1
  954.4365 0.5 1
  957.5818 0.5 1
  1004.8737 0.5 1
  1010.3462 0.5 1
//