ACCESSION: MSBNK-Chubu_Univ-UT000515
RECORD_TITLE: Triacylglycerol 10:0-16:0-18:2; 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$NAME: Triacylglycerol 10:0-16:0-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₄₇H₈₆O₆
CH$EXACT_MASS: 746.64244
CH$SMILES: C(C(COC(=O)CCCCCCCCC)OC(CCCCCCCCCCCCCCC)=O)OC(CCC=CCC=CCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C47H86O6/c1-4-7-10-13-16-18-20-22-23-25-26-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-15-12-9-6-3)53-47(50)41-38-35-32-29-27-24-21-19-17-14-11-8-5-2/h25-26,31,34,44H,4-24,27-30,32-33,35-43H2,1-3H3/b26-25-,34-31-
CH$LINK: INCHIKEY WIECKRBAELCFOB-WCVPGHNESA-N
SP$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 52.545502 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$FOCUSED_ION: BASE_PEAK 467.370941
MS$FOCUSED_ION: PRECURSOR_M/Z 764.6
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-014i-0010790000-babf5569abdefa70ff98
PK$ANNOTATION: m/z num type mass error(ppm)
  229.1737 1 [{10:0}-OH]+ 229.18037 -29.103714249235
  313.2480 1 [{16:0}-OH]+ 313.27427 -83.8562324317631
  337.2483 1 [{18:2}-OH]+ 337.27427 -76.9996477941509
  467.3771 1 [{10:0-16:0}-OH]+ 467.41004 -70.4734541003792
  491.3679 1 [{10:0-18:2}-OH]+ 491.41004 -85.753233694535
  575.4696 1 [{16:0-18:2}-OH]+ 575.50394 -59.6694437920429
PK$NUM_PEAK: 176
PK$PEAK: m/z int. rel.int.
  203.1877 1.0 14
  211.1834 2.5 36
  217.1962 0.5 7
  219.1812 1.0 14
  227.1390 0.5 7
  228.1568 0.5 7
  229.1737 2.5 36
  230.6544 0.5 7
  237.8903 0.5 7
  239.2106 3.0 43
  240.2164 0.5 7
  243.1880 0.5 7
  245.1960 1.0 14
  246.1499 1.5 21
  247.2249 1.0 14
  249.1635 1.5 21
  257.1941 1.0 14
  258.1825 0.5 7
  261.1937 0.5 7
  262.5193 1.0 14
  263.2051 3.5 50
  264.2136 3.0 43
  265.0542 1.0 14
  270.2792 0.5 7
  273.2449 0.5 7
  275.0091 0.5 7
  277.0550 0.5 7
  285.2298 2.5 36
  293.2648 0.5 7
  297.7194 0.5 7
  299.9686 0.5 7
  301.1939 1.5 21
  302.2542 0.5 7
  302.6173 0.5 7
  311.2187 0.5 7
  312.4951 0.5 7
  313.2480 2.0 29
  314.2581 0.5 7
  319.2419 1.5 21
  320.2088 1.0 14
  335.2365 1.0 14
  337.2483 2.5 36
  339.3025 0.5 7
  345.8231 0.5 7
  353.7238 0.5 7
  408.3501 0.5 7
  437.3124 0.5 7
  438.2982 0.5 7
  449.3295 0.5 7
  451.2950 0.5 7
  455.4219 0.5 7
  460.4748 0.5 7
  461.0839 0.5 7
  462.8100 0.5 7
  463.3775 2.0 29
  464.0202 0.5 7
  464.3625 1.5 21
  464.7703 0.5 7
  465.3851 4.0 57
  466.3529 1.5 21
  467.3771 70.0 999
  468.3781 28.5 407
  469.3872 2.5 36
  471.5589 1.0 14
  471.9078 0.5 7
  472.8096 2.0 29
  473.4443 0.5 7
  474.0154 0.5 7
  475.4852 1.0 14
  476.5989 1.5 21
  478.6076 0.5 7
  479.0879 0.5 7
  484.7886 0.5 7
  485.3664 0.5 7
  486.0390 1.0 14
  488.3222 2.5 36
  489.3260 1.5 21
  491.3679 49.0 699
  492.3604 13.0 186
  492.4815 1.5 21
  493.3849 4.5 64
  495.2538 1.0 14
  496.4282 1.0 14
  497.7672 1.5 21
  499.0501 0.5 7
  499.6184 1.0 14
  500.6362 1.0 14
  501.9608 0.5 7
  504.0623 1.0 14
  504.9402 0.5 7
  508.1093 0.5 7
  508.7491 0.5 7
  509.5344 0.5 7
  511.5669 0.5 7
  513.4698 0.5 7
  514.1981 0.5 7
  514.7688 0.5 7
  516.4101 0.5 7
  517.1890 0.5 7
  517.5300 0.5 7
  519.4020 57.5 821
  520.4049 23.5 335
  521.3984 2.0 29
  522.1934 3.5 50
  523.5401 0.5 7
  524.0220 1.5 21
  524.6555 0.5 7
  526.6933 0.5 7
  527.9351 0.5 7
  529.1906 1.0 14
  530.4969 0.5 7
  530.9410 0.5 7
  532.3483 0.5 7
  532.8178 0.5 7
  533.1639 0.5 7
  534.4504 0.5 7
  541.7160 0.5 7
  543.1999 1.0 14
  543.6243 0.5 7
  544.9608 1.0 14
  545.6359 0.5 7
  546.0487 0.5 7
  547.3256 2.0 29
  547.4281 41.5 592
  547.9647 1.0 14
  548.4345 12.5 178
  549.4158 3.5 50
  550.5212 2.0 29
  551.3538 1.5 21
  552.5614 0.5 7
  553.1405 0.5 7
  553.5435 0.5 7
  554.8292 0.5 7
  555.5229 0.5 7
  558.6823 0.5 7
  560.9879 0.5 7
  561.5206 0.5 7
  563.1966 0.5 7
  568.1757 0.5 7
  570.2450 0.5 7
  570.6031 0.5 7
  571.5755 2.0 29
  572.4975 0.5 7
  573.1734 2.0 29
  574.0721 3.0 43
  575.4696 40.5 578
  576.4719 20.5 293
  577.4887 6.5 93
  579.4941 1.0 14
  580.1451 0.5 7
  580.6095 0.5 7
  584.6546 0.5 7
  585.1920 1.0 14
  585.9110 0.5 7
  586.3259 0.5 7
  587.1428 1.0 14
  588.0773 1.0 14
  588.6228 0.5 7
  591.1064 0.5 7
  603.4980 2.0 29
  604.4750 2.0 29
  605.4725 0.5 7
  607.7802 0.5 7
  608.4536 0.5 7
  614.3581 0.5 7
  617.5472 0.5 7
  626.5876 0.5 7
  630.5431 1.5 21
  632.6062 0.5 7
  659.0145 0.5 7
  701.9143 0.5 7
  721.9569 0.5 7
  730.5709 0.5 7
  763.9684 0.5 7
  880.1819 0.5 7
  926.7357 0.5 7
//