ACCESSION: MSBNK-Chubu_Univ-UT000560
RECORD_TITLE: Triacylglycerol 14:0-16:1-18:1; LC-ESI-QTOF; MS; mouse liver
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$NAME: Triacylglycerol 14:0-16:1-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₅₁H₉₄O₆
CH$EXACT_MASS: 802.70504
CH$SMILES: C(C=CCCC(=O)OC(COC(CCC=CCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC)CCCCCCCCCC
CH$IUPAC: InChI=1S/C51H94O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h35-36,38-39,48H,4-34,37,40-47H2,1-3H3/b38-35-,39-36-
CH$LINK: INCHIKEY ZZJWOZRTELCMHU-BGAWVSDISA-N
SP$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: liver

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 61.755501 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$FOCUSED_ION: BASE_PEAK 549.444580
MS$FOCUSED_ION: PRECURSOR_M/Z 820.7
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-0002-0000090000-a8952d9007498f1c4454
PK$ANNOTATION: m/z num type mass error(ppm)
  285.2244 1 [{14:0}-OH]+ 285.24297 -65.1023932334286
  339.2827 1 [{18:1}-OH]+ 339.28992 -21.2797362209228
  549.4465 1 [{14:0-18:1}-OH]+ 549.48829 -76.0525761158473
  575.4092 1 [{16:1-18:1}-OH]+ 575.50394 -164.620940735676
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  211.2098 1.0 22
  236.7356 0.5 11
  237.1765 1.0 22
  239.1996 1.5 33
  248.2319 0.5 11
  285.2244 0.5 11
  313.2148 1.0 22
  339.2827 0.5 11
  388.1781 0.5 11
  409.2811 0.5 11
  518.5293 0.5 11
  523.4159 7.5 167
  524.4470 0.5 11
  525.4406 0.5 11
  535.7881 0.5 11
  545.4108 0.5 11
  546.2864 0.5 11
  548.3062 2.0 44
  549.4465 45.0 999
  550.4364 1.5 33
  551.4534 12.0 266
  552.2405 2.0 44
  553.4427 0.5 11
  554.6021 0.5 11
  555.3968 0.5 11
  556.0531 0.5 11
  557.7968 0.5 11
  565.5880 0.5 11
  567.4867 0.5 11
  575.4092 0.5 11
  576.2186 1.0 22
  577.4835 11.0 244
  578.5945 1.5 33
  579.7068 0.5 11
  580.8676 0.5 11
  589.8964 0.5 11
  590.4688 0.5 11
  594.5480 0.5 11
  601.4741 1.5 33
  602.4331 1.0 22
  605.4594 0.5 11
  605.7756 0.5 11
  630.2517 0.5 11
  636.8282 0.5 11
  677.3798 0.5 11
//