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TOF Analysis of Bay Water surrounding the Battleship Texas

TOF Analysis of Bay Water surrounding the Battleship Texas. Presented at: SETAC 2013 South Regional Conference Work By: Sue D’Antonio, Joan Stevens, Andre Szczesniewski , Lynne Marshall, John Kimmel and Ken Helmreich . Agilent 6230 TOF LC/MS.

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TOF Analysis of Bay Water surrounding the Battleship Texas

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  1. TOF Analysis of Bay Water surrounding the Battleship Texas Presented at: SETAC 2013 South Regional Conference Work By: Sue D’Antonio, Joan Stevens, Andre Szczesniewski , Lynne Marshall, John Kimmel and Ken Helmreich

  2. Agilent 6230 TOF LC/MS • TOF and QTOF techniques (non-target compounds) • Identifies and differentiates compounds that were previously “hidden” under background • Accurate mass TOF instruments: • Can determine empirical formula based on the mass of the compound in question (accurate mass) • Novel data mining techniques • Accurate Mass Databases, Mass Profile Processional Software • Discover more compounds/contaminants, faster and with greater precision

  3. API-TOF Ion Optical Design Two Stage Ion Mirror TOF Mass Analyzer Effective Flight Path Length of 2.0m Beam Shaper Optically Coupled Ion Detector API Ion Source

  4. æ ö measured - actual = ´ 6 ç ÷ Mass accuracy 10 è actual ø Formulae for TOF Performance 922.0092 Resolution = (m/z)/w1/2 1000/0.1 = 10,000 922/0.087 = 10,597 W1/2 = 0.087 923.0121 921.5 922.0 922.5 923.0 923.5 924.0 924.5 m/z, amu Mass accuracy (mass error) (1000.001-1000.000)/1000)x106=1 ppm Therefore: 1 ppm @ 1000 m/z is 0.001Da (1 mDa) Epitestosterone Resolution 6890 meas = 289.2159 actual = 289.2162-1.06 ppm

  5. How Much Accuracy is Needed?(Newer concept for LC/MS: ppm accuracy) • Reserpine (C33H40N2O9) has a protonated ion at 609.28066 • Single quad reports mass to +/- 0.1 = 165 ppm • Number of possible formulas using only C, H, O & N: • 165 ppm 209 • 10 ppm 13 • 5 ppm 7 • 3 ppm 4 • 2 ppm 2 • Accurate mass reduces number of candidates and risk of investing effort with the wrong molecule

  6. SPE Sample Prep

  7. Analysis of Water Samples

  8. Choose Your Elements: Find Compounds by Molecular Feature and Generate Formulae

  9. Molecular Feature Generator

  10. Compound Chromatogram

  11. Deductive Compound Choices

  12. Conclusions Utilizing Agilent’s Time of Flight accurate mass, high resolution, superior isotopic fidelity and the unique features of Mass Hunter software, such as Molecular Feature Extractor and Molecular Formula Generator, we were able to identify over 100 compounds found in the samples.

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