ACCESSION: MSBNK-Chubu_Univ-UT000517
RECORD_TITLE: Triacylglycerol 15:0-16:0-18:1; 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$NAME: Triacylglycerol 15:0-16:0-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₅₂H₉₈O₆
CH$EXACT_MASS: 818.73634
CH$SMILES: C(CCCCC(=O)OCC(OC(CCCCCCCCCCCCCCC)=O)COC(CCC=CCCCCCCCCCCCCC)=O)CCCCCCCCC
CH$IUPAC: InChI=1S/C52H98O6/c1-4-7-10-13-16-19-22-25-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2/h36,39,49H,4-35,37-38,40-48H2,1-3H3/b39-36-
CH$LINK: INCHIKEY UOKYBFHTUSDWJW-HYLXNHFUSA-N
SP$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 63.412334 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$FOCUSED_ION: BASE_PEAK 563.476135
MS$FOCUSED_ION: PRECURSOR_M/Z 836.7
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-03g0-0000090000-881c9d1ffe4d6c446c98
PK$ANNOTATION: m/z num type mass error(ppm)
  299.2550 1 [{15:0}-OH]+ 299.25862 -12.096560493436
  313.2618 1 [{16:0}-OH]+ 313.27427 -39.8053756537603
  339.3735 1 [{18:1}-OH]+ 339.28992 246.337999077555
  537.4650 1 [{15:0-16:0}-OH]+ 537.48829 -43.3311765731203
  563.4787 1 [{15:0-18:1}-OH]+ 563.50394 -44.7911686295215
  563.6541 1 [{15:0-18:1}-OH]+ 563.50394 266.475510357617
  577.3888 1 [{16:0-18:1}-OH]+ 577.51959 -226.46850819389
  577.4966 1 [{16:0-18:1}-OH]+ 577.51959 -39.8081734336489
PK$NUM_PEAK: 220
PK$PEAK: m/z int. rel.int.
  211.1865 1.5 3
  219.1892 1.5 3
  221.1992 1.0 2
  223.1383 0.5 1
  224.2140 1.5 3
  225.2119 6.0 14
  226.2079 2.0 5
  227.2116 0.5 1
  227.7446 0.5 1
  228.1406 0.5 1
  233.2093 1.5 3
  237.2012 1.0 2
  238.1959 1.5 3
  239.2258 10.0 23
  239.7022 0.5 1
  240.2247 2.5 6
  240.9285 2.0 5
  245.6699 1.0 2
  247.2544 1.0 2
  248.2150 0.5 1
  250.1928 0.5 1
  251.2250 4.0 9
  251.9319 0.5 1
  253.2395 1.5 3
  254.1890 0.5 1
  255.7450 0.5 1
  256.2290 1.0 2
  264.4574 0.5 1
  265.2310 7.0 16
  267.4436 0.5 1
  269.2416 0.5 1
  270.2792 0.5 1
  275.2133 0.5 1
  280.2458 0.5 1
  283.2565 0.5 1
  285.2334 0.5 1
  293.2006 0.5 1
  297.2669 1.0 2
  297.7379 0.5 1
  298.5792 0.5 1
  299.2550 2.5 6
  300.2376 1.5 3
  304.6418 0.5 1
  307.5082 0.5 1
  311.2375 0.5 1
  312.2585 0.5 1
  313.2618 10.0 23
  314.2486 1.0 2
  314.6664 0.5 1
  315.6026 1.0 2
  316.3116 0.5 1
  321.2731 1.0 2
  325.2328 1.5 3
  327.2508 1.0 2
  327.7159 0.5 1
  328.3802 1.0 2
  328.8025 0.5 1
  339.3735 2.5 6
  340.2697 0.5 1
  340.6847 0.5 1
  341.3174 0.5 1
  342.5749 0.5 1
  347.3382 0.5 1
  351.6825 0.5 1
  353.2808 0.5 1
  381.7490 0.5 1
  382.5444 0.5 1
  392.3774 0.5 1
  406.4373 0.5 1
  450.3174 0.5 1
  451.3405 0.5 1
  465.1743 0.5 1
  478.3967 0.5 1
  478.7833 0.5 1
  485.1659 0.5 1
  489.4681 1.0 2
  493.5515 0.5 1
  499.4090 0.5 1
  507.1201 0.5 1
  509.5223 1.0 2
  510.4050 0.5 1
  511.4215 0.5 1
  511.9787 0.5 1
  521.4595 1.5 3
  521.9609 0.5 1
  522.4871 0.5 1
  523.4518 10.0 23
  524.4501 4.0 9
  524.9989 1.0 2
  525.4570 1.5 3
  528.9320 0.5 1
  530.8423 0.5 1
  531.3235 0.5 1
  531.6815 0.5 1
  533.0280 0.5 1
  534.0050 2.0 5
  535.4677 7.0 16
  536.4699 2.5 6
  536.9350 2.0 5
  537.4650 240.0 547
  538.4614 85.5 195
  538.6050 2.5 6
  539.5243 10.0 23
  541.6287 1.0 2
  542.1273 0.5 1
  542.7882 3.0 7
  543.9239 2.0 5
  544.5734 2.0 5
  545.2983 0.5 1
  545.7423 1.0 2
  547.1377 1.0 2
  549.4626 47.5 108
  550.4760 16.5 38
  551.4823 81.0 185
  551.6021 6.0 14
  551.9825 1.5 3
  552.4814 28.0 64
  553.4859 7.0 16
  554.7062 2.0 5
  555.3873 2.0 5
  555.9016 0.5 1
  556.3056 0.5 1
  556.9210 3.5 8
  557.7841 1.0 2
  563.4787 438.0 999
  563.6541 2.5 6
  563.8502 3.5 8
  564.0228 1.5 3
  564.4865 199.5 455
  564.6714 1.5 3
  564.8973 2.0 5
  565.0475 4.5 10
  565.4915 68.5 156
  565.6133 3.0 7
  566.0209 1.5 3
  566.4540 5.0 11
  571.2587 2.0 5
  572.4444 3.5 8
  577.3888 6.0 14
  577.4966 261.0 595
  577.8391 1.5 3
  578.5014 102.0 233
  578.6888 1.5 3
  579.3201 1.5 3
  579.4946 27.0 62
  579.6939 1.5 3
  581.6343 5.0 11
  582.5670 7.5 17
  584.2700 9.0 21
  585.9305 3.0 7
  586.8661 1.5 3
  587.6749 0.5 1
  588.5994 2.5 6
  589.5195 1.0 2
  591.5183 18.0 41
  591.6273 1.5 3
  592.5140 15.0 34
  593.4649 1.5 3
  594.9919 1.5 3
  595.7671 1.5 3
  596.4164 0.5 1
  597.0049 1.0 2
  597.5283 0.5 1
  597.9864 0.5 1
  598.4251 1.0 2
  599.1522 0.5 1
  599.6503 1.0 2
  600.8177 0.5 1
  601.3100 1.0 2
  602.7748 0.5 1
  603.7172 1.5 3
  604.3203 2.0 5
  605.5944 2.0 5
  606.5050 1.5 3
  607.7142 1.0 2
  608.7574 0.5 1
  611.7730 0.5 1
  614.1061 0.5 1
  614.7165 0.5 1
  616.4256 1.5 3
  617.5739 0.5 1
  619.0117 0.5 1
  619.5580 1.0 2
  619.9445 0.5 1
  620.6672 2.5 6
  621.5853 0.5 1
  626.8423 1.0 2
  629.4321 0.5 1
  634.0479 0.5 1
  636.8013 0.5 1
  637.2472 0.5 1
  647.1246 0.5 1
  648.5827 0.5 1
  656.8995 0.5 1
  660.7062 0.5 1
  668.1310 0.5 1
  671.0266 0.5 1
  680.8820 0.5 1
  683.7069 0.5 1
  694.4164 0.5 1
  718.1065 0.5 1
  749.4612 0.5 1
  761.6025 0.5 1
  781.5757 0.5 1
  801.7166 1.5 3
  802.6567 0.5 1
  819.6439 0.5 1
  821.0547 0.5 1
  837.8159 0.5 1
  838.1413 0.5 1
  838.6995 0.5 1
  841.0580 0.5 1
  849.0893 0.5 1
  858.8212 0.5 1
  864.7625 0.5 1
  867.7251 0.5 1
  952.5682 0.5 1
  973.7370 0.5 1
  992.4885 0.5 1
  1034.2261 0.5 1
//