ACCESSION: MSBNK-Chubu_Univ-UT000547
RECORD_TITLE: Triacylglycerol 16:0-16:0-16:0; 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$NAME: Triacylglycerol 16:0-16:0-16:0
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₅₁H₉₈O₆
CH$EXACT_MASS: 806.73634
CH$SMILES: C(CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CC
CH$IUPAC: InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3
CH$LINK: COMPTOX DTXSID8046169
CH$LINK: INCHIKEY PVNIQBQSYATKKL-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:11147
SP$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 65.227165 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$FOCUSED_ION: BASE_PEAK 551.454407
MS$FOCUSED_ION: PRECURSOR_M/Z 824.7
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-0udi-0000090000-b971f7be0932cc17d4fc
PK$ANNOTATION: m/z num type mass error(ppm)
  313.2685 1 [{16:0}-OH]+ 313.27427 -18.4183654788632
  551.4604 1 [{16:0-16:0}-OH]+ 551.50394 -78.9477587411135
  551.7398 1 [{16:0-16:0}-OH]+ 551.50394 427.666935616094
PK$NUM_PEAK: 226
PK$PEAK: m/z int. rel.int.
  209.8194 0.5 1
  211.1787 2.5 2
  212.2225 0.5 1
  214.1064 0.5 1
  221.2071 3.0 2
  222.2196 1.0 1
  237.2219 0.5 1
  237.6509 0.5 1
  239.2273 80.0 48
  240.2202 11.0 7
  241.3546 2.0 1
  241.9844 1.5 1
  244.8859 0.5 1
  245.4560 0.5 1
  246.0855 1.5 1
  246.8294 1.0 1
  247.7092 0.5 1
  250.8411 1.0 1
  256.2376 4.0 2
  257.2542 1.0 1
  258.2986 1.0 1
  260.1996 0.5 1
  263.1877 1.0 1
  265.6429 0.5 1
  267.2422 1.5 1
  268.2717 1.0 1
  281.2146 0.5 1
  285.2153 1.0 1
  297.2392 0.5 1
  308.0436 0.5 1
  313.2685 14.5 9
  314.2557 2.0 1
  314.6996 1.0 1
  315.2650 1.0 1
  315.6549 0.5 1
  319.5959 0.5 1
  334.4087 0.5 1
  340.7786 1.0 1
  341.3075 0.5 1
  343.2788 0.5 1
  353.3211 0.5 1
  357.0243 0.5 1
  361.1639 0.5 1
  365.3274 0.5 1
  376.7960 0.5 1
  378.2421 0.5 1
  381.3098 0.5 1
  386.1869 0.5 1
  396.3007 0.5 1
  413.5382 0.5 1
  439.4087 0.5 1
  462.1307 0.5 1
  474.0269 0.5 1
  480.6479 0.5 1
  481.0822 0.5 1
  482.5984 0.5 1
  486.0508 0.5 1
  489.4563 0.5 1
  492.8261 0.5 1
  495.4087 0.5 1
  495.9332 0.5 1
  496.4938 0.5 1
  501.3373 0.5 1
  506.2404 0.5 1
  520.7690 1.0 1
  521.3251 0.5 1
  522.1445 1.0 1
  522.9278 0.5 1
  523.4381 34.0 20
  524.4252 9.0 5
  525.4570 3.0 2
  526.0300 0.5 1
  526.4229 1.0 1
  529.2029 0.5 1
  530.6326 0.5 1
  531.3729 0.5 1
  533.0032 0.5 1
  535.6394 0.5 1
  537.3755 1.5 1
  538.2489 1.5 1
  540.0163 1.0 1
  540.4581 0.5 1
  541.8156 0.5 1
  542.2520 0.5 1
  542.9005 0.5 1
  543.5493 2.0 1
  544.2070 1.5 1
  548.1934 2.0 1
  548.5503 3.5 2
  548.6949 6.0 4
  549.1559 4.0 2
  549.3567 3.5 2
  549.5575 2.0 1
  549.7069 5.0 3
  549.9106 7.5 5
  550.2068 7.0 4
  550.3649 6.5 4
  550.4783 4.5 3
  550.6773 11.5 7
  550.8234 5.0 3
  551.0092 11.0 7
  551.2030 2.0 1
  551.4604 1665.0 999
  551.7398 11.5 7
  551.9454 23.0 14
  552.1052 8.0 5
  552.2090 2.5 2
  552.4755 897.0 538
  552.6621 3.5 2
  552.8476 17.5 11
  553.0179 7.5 5
  553.1776 10.0 6
  553.2832 6.0 4
  553.4918 172.0 103
  553.6519 5.0 3
  553.8380 8.0 5
  553.9414 6.0 4
  554.1326 14.0 8
  554.2449 3.0 2
  554.5212 9.5 6
  554.8222 5.5 3
  554.9960 6.5 4
  555.1445 1.5 1
  555.4110 4.0 2
  555.5861 1.5 1
  555.8259 3.5 2
  555.9659 5.5 3
  557.3163 2.0 1
  558.7709 1.5 1
  573.3690 4.0 2
  574.6286 2.5 2
  575.3493 1.5 1
  575.9466 3.0 2
  578.0837 1.0 1
  579.5073 31.5 19
  580.4749 11.5 7
  580.5837 1.5 1
  581.5001 1.5 1
  582.6352 4.0 2
  584.0463 1.0 1
  584.4604 1.0 1
  585.0431 1.0 1
  585.4748 1.5 1
  586.1271 1.5 1
  587.2337 1.0 1
  587.7139 0.5 1
  589.1971 2.5 2
  590.3647 0.5 1
  591.3278 1.0 1
  592.0962 2.0 1
  593.7453 1.0 1
  594.7569 2.5 2
  595.3969 1.5 1
  596.1679 1.0 1
  597.3974 1.0 1
  598.7591 1.0 1
  600.6210 1.5 1
  601.8944 1.5 1
  602.7485 1.0 1
  603.4673 1.5 1
  605.0773 0.5 1
  605.4989 0.5 1
  606.4940 1.0 1
  607.5955 2.5 2
  608.5131 1.0 1
  608.9688 0.5 1
  609.6990 2.0 1
  612.3195 2.0 1
  613.5621 0.5 1
  614.1723 0.5 1
  614.8293 1.0 1
  615.6992 0.5 1
  616.6295 1.0 1
  618.1461 0.5 1
  619.4913 0.5 1
  619.9445 0.5 1
  620.3445 0.5 1
  621.6387 1.5 1
  622.5824 1.5 1
  623.7095 1.0 1
  624.1375 0.5 1
  626.0115 0.5 1
  627.2043 0.5 1
  627.9554 0.5 1
  628.4116 0.5 1
  629.4389 1.0 1
  630.0592 1.5 1
  631.5652 1.5 1
  632.1350 0.5 1
  632.5995 1.0 1
  634.8301 0.5 1
  639.7635 0.5 1
  640.2917 0.5 1
  643.9957 0.5 1
  654.0621 0.5 1
  654.9112 0.5 1
  655.8022 0.5 1
  657.4897 0.5 1
  664.0270 0.5 1
  666.7339 0.5 1
  679.4996 0.5 1
  689.1075 0.5 1
  692.1467 0.5 1
  698.6838 0.5 1
  701.1769 0.5 1
  701.8292 0.5 1
  716.5005 0.5 1
  719.8437 0.5 1
  720.9790 0.5 1
  727.9250 0.5 1
  744.3691 0.5 1
  745.2897 0.5 1
  745.9183 0.5 1
  758.5323 0.5 1
  790.7031 0.5 1
  792.1340 0.5 1
  804.7971 0.5 1
  815.9233 0.5 1
  841.7570 0.5 1
  849.5574 0.5 1
  858.7114 0.5 1
  885.9573 0.5 1
  987.8722 0.5 1
  1014.0084 0.5 1
  1042.2134 0.5 1
  1050.6652 0.5 1
//