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MassBank Record: UT000529

Triacylglycerol 6:0-16:0-18:1; LC-ESI-QTOF; MS; mouse WAT

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: UT000529
RECORD_TITLE: Triacylglycerol 6:0-16:0-18:1; 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$NAME: Triacylglycerol 6:0-16:0-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C43H80O6
CH$EXACT_MASS: 692.59549
CH$SMILES: C(CCCCCCCCCCCCC)CC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCCC)COC(=O)CCCCC
CH$IUPAC: InChI=1S/C43H80O6/c1-4-7-10-12-14-16-18-20-21-23-24-26-28-30-33-36-42(45)48-39-40(38-47-41(44)35-32-9-6-3)49-43(46)37-34-31-29-27-25-22-19-17-15-13-11-8-5-2/h28,30,40H,4-27,29,31-39H2,1-3H3/b30-28-
CH$LINK: INCHIKEY YRPHVWIPWPROPM-HYOGKJQXSA-N
SP$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 49.622002 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$FOCUSED_ION: BASE_PEAK 437.323639
MS$FOCUSED_ION: PRECURSOR_M/Z 710.6
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-03g0-0010930000-f4a91841d37ea4921674
PK$ANNOTATION: m/z num type mass error(ppm)
  313.2623 1 [{16:0}-OH]+ 313.27427 -38.2093301183635
  411.3051 1 [{6:0-16:0}-OH]+ 411.34743 -102.905711602459
  437.3072 1 [{6:0-18:1}-OH]+ 437.36309 -127.788561215755
  577.4818 1 [{16:0-18:1}-OH]+ 577.51959 -65.4350097456827
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  222.2276 0.5 25
  237.3374 1.0 50
  239.2051 1.0 50
  240.2123 1.0 50
  241.1218 1.0 50
  246.1863 0.5 25
  247.1996 1.0 50
  264.3529 0.5 25
  265.2416 1.0 50
  266.2308 1.5 75
  313.2623 0.5 25
  321.2539 0.5 25
  383.8651 0.5 25
  410.4843 0.5 25
  410.9400 0.5 25
  411.3051 20.0 999
  412.3214 6.0 300
  413.1817 2.0 100
  413.6471 0.5 25
  424.0016 0.5 25
  435.6457 1.0 50
  437.3072 16.0 799
  438.3431 3.0 150
  439.1731 3.0 150
  440.7828 1.5 75
  442.4555 0.5 25
  444.8124 0.5 25
  457.0459 0.5 25
  466.2951 0.5 25
  477.4370 0.5 25
  480.5657 0.5 25
  485.1659 0.5 25
  485.6023 0.5 25
  575.0818 1.0 50
  576.8614 0.5 25
  577.4818 13.0 649
  577.9421 0.5 25
  578.4571 3.0 150
  579.4318 1.5 75
  580.3516 0.5 25
  581.3452 0.5 25
  581.6808 0.5 25
  586.8574 0.5 25
  605.4395 1.0 50
  606.5534 0.5 25
  790.4771 0.5 25
//

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