ACCESSION: MSBNK-Chubu_Univ-UT000550
RECORD_TITLE: Triacylglycerol 17:1-18:2-18:2; 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$NAME: Triacylglycerol 17:1-18:2-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₅₆H₉₈O₆
CH$EXACT_MASS: 866.73634
CH$SMILES: C(OC(=O)CCC=CCC=CCCCCCCCCCC)(COC(=O)CCC=CCC=CCCCCCCCCCC)COC(CCC=CCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C56H98O6/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/h31-32,34-35,39-44,53H,4-30,33,36-38,45-52H2,1-3H3/b34-31-,35-32-,42-39-,43-40-,44-41-
CH$LINK: INCHIKEY QYLNHIFWNMHHOK-JBQLTYABSA-N
SP$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 57.479832 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$FOCUSED_ION: BASE_PEAK 587.467224
MS$FOCUSED_ION: PRECURSOR_M/Z 884.7
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-000i-0000091000-72aad3d0cddf4ec25c28
PK$ANNOTATION: m/z num type mass error(ppm)
  325.2779 1 [{17:1}-OH]+ 325.27427 11.159812917225
  337.2443 1 [{18:2}-OH]+ 337.27427 -88.859431820849
  587.4741 1 [{17:1-18:2}-OH]+ 587.50394 -50.7911487366739
  587.6251 1 [{17:1-18:2}-OH]+ 587.50394 206.228404187437
  599.3619 1 [{18:2-18:2}-OH]+ 599.50394 -236.929218513479
  599.4798 1 [{18:2-18:2}-OH]+ 599.50394 -40.2666244361772
  599.6307 1 [{18:2-18:2}-OH]+ 599.50394 211.441479433987
  884.7201 1 [M+NH4]+ 884.77072 -57.2125623686787
PK$NUM_PEAK: 307
PK$PEAK: m/z int. rel.int.
  203.1572 0.5 2
  205.1960 1.0 4
  216.1481 0.5 2
  221.1673 0.5 2
  227.1067 0.5 2
  229.1769 1.0 4
  231.1155 1.5 6
  233.2107 2.0 8
  237.1435 1.0 4
  241.1717 0.5 2
  243.2026 2.0 8
  244.1157 1.0 4
  245.2232 2.0 8
  246.2031 0.5 2
  247.1954 0.5 2
  248.0211 0.5 2
  249.2114 1.0 4
  250.1844 1.0 4
  250.6758 0.5 2
  251.2127 5.0 20
  252.2444 2.0 8
  253.8108 1.5 6
  255.4625 0.5 2
  256.2162 0.5 2
  257.1683 0.5 2
  259.2806 1.0 4
  260.2211 1.0 4
  261.2139 3.0 12
  262.2071 1.5 6
  262.7015 0.5 2
  263.2312 3.0 12
  264.2137 1.0 4
  265.1893 2.5 10
  265.8873 0.5 2
  266.2453 0.5 2
  271.7866 0.5 2
  273.2272 1.0 4
  275.2088 1.0 4
  276.2980 1.0 4
  278.3309 1.5 6
  279.2160 1.0 4
  280.2726 0.5 2
  285.2334 0.5 2
  287.2534 0.5 2
  288.6708 0.5 2
  289.2533 0.5 2
  290.3927 0.5 2
  292.2296 1.0 4
  301.2310 0.5 2
  303.3722 1.0 4
  304.2962 0.5 2
  306.3638 0.5 2
  307.2641 0.5 2
  308.2222 0.5 2
  308.9558 0.5 2
  310.3691 0.5 2
  311.2376 1.0 4
  313.2528 0.5 2
  317.2455 1.0 4
  318.2859 0.5 2
  319.2322 4.5 18
  320.2519 2.0 8
  321.0045 1.0 4
  323.2676 1.0 4
  324.0045 0.5 2
  325.2779 2.0 8
  326.2443 1.0 4
  327.2751 1.0 4
  331.2828 0.5 2
  335.3951 1.5 6
  336.1178 1.5 6
  337.2443 7.0 28
  338.2578 1.5 6
  338.6321 0.5 2
  339.3173 2.0 8
  339.7760 1.0 4
  340.2796 0.5 2
  341.2976 1.0 4
  343.2739 1.0 4
  347.2384 0.5 2
  354.2879 0.5 2
  355.2661 1.0 4
  357.2975 0.5 2
  363.3141 0.5 2
  367.2436 0.5 2
  369.3398 0.5 2
  371.3181 0.5 2
  373.3534 0.5 2
  375.2957 1.0 4
  376.2765 0.5 2
  377.2847 1.0 4
  380.3693 0.5 2
  381.3515 0.5 2
  383.3302 0.5 2
  385.3036 0.5 2
  387.3557 0.5 2
  388.9275 0.5 2
  389.3394 0.5 2
  390.3648 0.5 2
  391.3334 1.0 4
  391.7837 0.5 2
  392.2395 0.5 2
  395.1291 0.5 2
  397.2606 0.5 2
  398.7560 0.5 2
  399.3764 1.0 4
  404.7551 0.5 2
  405.3011 1.5 6
  413.3313 1.0 4
  415.3531 1.0 4
  420.4591 0.5 2
  421.3433 1.0 4
  423.2744 0.5 2
  427.0500 0.5 2
  427.4374 0.5 2
  429.3434 0.5 2
  431.3093 1.0 4
  433.3188 1.0 4
  434.3950 0.5 2
  435.3217 1.0 4
  446.3212 1.0 4
  447.3229 0.5 2
  450.3629 1.0 4
  455.4448 0.5 2
  457.3664 0.5 2
  459.3495 1.0 4
  473.3861 0.5 2
  474.3418 0.5 2
  475.3724 1.5 6
  477.4311 1.0 4
  479.3810 1.0 4
  484.4350 0.5 2
  489.3319 1.0 4
  492.6360 0.5 2
  493.4206 0.5 2
  497.4248 0.5 2
  501.4212 0.5 2
  503.3593 1.0 4
  505.3974 0.5 2
  507.5664 0.5 2
  508.4171 1.0 4
  511.4457 1.0 4
  512.4149 0.5 2
  513.4457 1.0 4
  515.4493 0.5 2
  516.3919 1.0 4
  519.8347 0.5 2
  525.4599 3.5 14
  526.2755 1.0 4
  527.4431 0.5 2
  529.4985 0.5 2
  530.4662 1.0 4
  531.4840 1.5 6
  537.4780 2.0 8
  538.4528 2.0 8
  539.4627 1.0 4
  543.4536 1.5 6
  543.8240 0.5 2
  544.4984 0.5 2
  545.4359 0.5 2
  546.4804 1.0 4
  547.4258 1.0 4
  549.4194 0.5 2
  551.4544 0.5 2
  557.4849 1.5 6
  558.4355 1.0 4
  559.4355 1.0 4
  561.4699 2.5 10
  562.4599 2.0 8
  563.3173 1.0 4
  571.4443 2.0 8
  572.4783 2.0 8
  573.4619 2.0 8
  574.4891 3.0 12
  575.4638 2.0 8
  576.4628 1.5 6
  578.8885 1.0 4
  579.4490 1.0 4
  580.0292 0.5 2
  580.7644 1.0 4
  581.4032 1.0 4
  581.9391 0.5 2
  582.4042 1.0 4
  583.8393 5.0 20
  585.4476 15.0 60
  586.4774 13.0 52
  587.4741 248.0 999
  587.6251 3.0 12
  587.8826 1.5 6
  588.4818 103.5 417
  589.4754 36.0 145
  590.4938 6.0 24
  591.4580 1.5 6
  593.2562 1.0 4
  593.8771 2.5 10
  594.9724 2.0 8
  596.4630 3.5 14
  599.3619 2.0 8
  599.4798 141.5 570
  599.6307 2.0 8
  600.4771 61.0 246
  600.9359 3.5 14
  601.5141 10.5 42
  602.5513 2.0 8
  604.6912 4.5 18
  605.9337 0.5 2
  606.5335 2.0 8
  607.4451 2.5 10
  609.0216 0.5 2
  609.7287 1.0 4
  610.4892 1.0 4
  612.2235 0.5 2
  612.9257 0.5 2
  613.4988 4.5 18
  614.4709 2.0 8
  615.9603 7.0 28
  617.0550 0.5 2
  617.4674 1.0 4
  618.4097 2.5 10
  618.9051 0.5 2
  619.4580 1.0 4
  620.6479 2.0 8
  622.4799 1.0 4
  623.6293 0.5 2
  624.1375 0.5 2
  624.4452 0.5 2
  625.4758 1.0 4
  626.5207 1.5 6
  627.5798 0.5 2
  628.5056 0.5 2
  629.5396 1.0 4
  630.5812 1.0 4
  631.4621 1.0 4
  632.5793 0.5 2
  633.9806 0.5 2
  641.1591 0.5 2
  641.6338 0.5 2
  642.5970 1.0 4
  643.4796 0.5 2
  644.5801 0.5 2
  645.1511 0.5 2
  645.5320 0.5 2
  645.8449 0.5 2
  653.4871 0.5 2
  653.9799 0.5 2
  654.7880 0.5 2
  656.1588 0.5 2
  662.0417 0.5 2
  668.8231 0.5 2
  669.5573 0.5 2
  670.5966 0.5 2
  675.0825 0.5 2
  683.4971 0.5 2
  689.4448 0.5 2
  699.4908 0.5 2
  702.7372 0.5 2
  720.6771 0.5 2
  721.1515 0.5 2
  724.0443 0.5 2
  728.5319 0.5 2
  729.6160 0.5 2
  741.6399 1.0 4
  742.6317 0.5 2
  743.5075 0.5 2
  746.8691 0.5 2
  755.6742 1.0 4
  756.5723 0.5 2
  769.5875 0.5 2
  770.8506 0.5 2
  771.6684 1.0 4
  785.6525 0.5 2
  797.8251 0.5 2
  809.9543 0.5 2
  812.6994 0.5 2
  825.3868 0.5 2
  849.6823 2.0 8
  850.6190 1.0 4
  851.6343 0.5 2
  852.4000 1.5 6
  853.4791 0.5 2
  854.0422 0.5 2
  862.7484 0.5 2
  865.1089 1.0 4
  865.4712 0.5 2
  866.5583 1.0 4
  867.6978 15.0 60
  867.8513 1.5 6
  868.6479 4.0 16
  868.7702 2.0 8
  869.6976 2.0 8
  870.5611 3.0 12
  871.4512 0.5 2
  872.1573 1.5 6
  873.1116 0.5 2
  873.9027 0.5 2
  874.4410 0.5 2
  877.6263 0.5 2
  883.5208 0.5 2
  884.3486 0.5 2
  884.7201 1.5 6
  885.6547 1.0 4
  886.7145 1.0 4
  893.5915 0.5 2
  903.8802 0.5 2
  907.5379 0.5 2
  920.8286 0.5 2
  923.2023 0.5 2
//