Attachment 1 Purchase Description_Exploris 480 (Official).pdf

Version 11-30-2016-1 FAR Part 11—Describing Agency Needs

PURCHASE DESCRIPTION

1. Statement of Need and Purpose: Purchasing a Mass Spectrometer-Liquid Chromatography system for sample analysis in various DMPK Assays.

2. Background Information and Objective: The DMPK group works with all project teams specifically with the Chemists in characterizing the compounds they synthesize.

The LC-MS system is used to ascertain compound concentrations in various DMPK assays including Metabolic stability assays, Cell permeability and efflux transporter assays, plasma protein binding assays etc. The data from this system impacts all projects at NCATS and project teams rely on this data to advance their projects.

3. Generic Name of Product: High-Resolution Mass Spectrometer with Ultra High

Performance Liquid Chromatography instrument.

4. Purchase Description: Thermo Exploris 480 with Vanquish UPLC System with accessories

5. Salient characteristics:

In order to conduct the proper chemical analyses of drug candidates in various matrices and offer the lowest limits of detection possible the mass spectrometer system must have the following specs:

Sensitivity (using reserpine as an example) o MS/MS: 50 fg reserpine on column yields S/N 100:1 or better o SIM: 50 fg reserpine on column yields S/N 150:1 or better Isolation and Fragmentation o The instrument must be able to isolate ions stepless between o 0.4 Da and full mass range (between m/z 50 and m/z 400) o 0.7 Da and full mass range (between m/z 400 and m/z 700) o 1 Da and full mass range (between m/z 700 and m/z 1000) o 1.5 Da and full mass range (between m/z 1000 and m/z 1500) o 2 Da and full mass range (between m/z 1500 and m/z 2000) o 3 Da and full mass range (between m/z 2000 and 2500) o Must have a straight ion routing multipole with axial field for Higher Energy

Collisional Dissociation (HCD) o Mass Resolution o Maximum resolution of 480,000 (FWHM) at m/z 200 for all scan modes and both polarities.

o Minimum resolution of 7,500 (FWHM) at m/z 200 for all scan modes and both polarities.

Scan speed o Highest scan speed is 40 scans per second (R=7,500 at m/z 200) in FullScan or

SIM mode.

o Scan speed for MS/MS is up to 40 MS/MS scans per sec at high resolution

(R=7,500 at m/z 200) in targeted or data dependent mode.

Mass Accuracy o < 3 ppm RMS – with external calibration over 24 h and without any kind of mass recalibration1 o < 1 ppm RMS – with internal calibration

Dynamic Range o 5000:1 within one spectrum (single transient acquisition)

Mass Range o The mass spectrometer must operate in the mass range of 50 – 6000 Da

Scan Range o The scan range must be at least: last mass = 15 x first mass

Polarity Switching o The mass spectrometer must be capable of fast polarity switching acquiring one spectrum in positive and one in negative ionization mode (one full cycle) at > 1.4 Hz at a resolution of 60,000 (@ m/z 200). In polarity switching mode the instrument must perform within the defined mass accuracy specifications above.

Scan Functions o The mass spectrometer instrument set up must allow scheduled set up of different events using a graphical user interface o Must acquire and display Full Scan mass spectra o Must acquire and display Selected Ion Monitoring (SIM) scan data for monitoring selected ions for target compound analysis o Must acquire and display Full Scan MS/MS spectra o Must acquire and display Selected Reaction Monitoring/Multiple Reaction

Monitoring (SRM/MRM) like data sets Parallel Reaction Monitoring PRM o Must acquire and display multiplexed SIM and multiplexed MS/MS mass spectra of up to 20 simultanously detected precursor ions.

o “All-Ion-Fragmentation” mode, fragmenting all ions of a defined mass range with high resolution accurate mass acquisition o Neutral-loss triggered data dependent MS/MS methodology, selecting predominantly precursor ions for MS/MS fragmentation, which show a predefined neutral loss under fragmenting conditions.

o Timed SIM for scheduled data acquisition of target compounds o Timed MS/MS for scheduled data acquisition of target compound fragment spectra o Must acquire “Data Independent Acquisition” (DIA) data sets o Must acquire Boxcar Scan in DDA and DIA mode o Must acquire Turbo TMT scan and SDM technology

Advanced Functions o Must have Automatic Gain ControlTM (AGC) to automatically control ion injection time for optimized ion current across the entire chromatographic peak o The instrument must have a Predictive AGC algorithm to determine the ion injection time without carrying out a prescan event to increase the instrument scan speed/decrease the instrument cycle time.

o Must have Dynamic ExclusionTM capability to temporarily exclude an ion, while allowing MS/MS spectra acquisition of minor abundant precursors o Must have Normalized Collision EnergyTM capability to automatically compensate for the mass dependent energy deposition and provide instrument-to-instrument reproducibility o Must have Stepped Normalized Collision Energy to allow multiple activation energies to be applied to the precursor before detection product ions.

o Must have an Apex triggering algorithm, which enables the user to trigger data dependent events close to the Apex of an eluting chromatographic peak.

o Must have Dynamic Retention Time window correction for PRTC peptides in tMS2 (PRM) scan function o On the fly charge state deconvolution for intelligent ddMS2 on intact proteins applying Smart HCD in the ion routing multipole

Hardware

Transfer Ion Optics o Bent square RF only quadrupole device with axial field for most robust operation and highest transmission o The transfer ion optics must be designed for high stability and ion transmission efficiency o Must have a gas-free multipole ion transfer optics o Must have gas filled C-Trap as intermediate storage device o Must have segmented Hyperbolic Quad mass filter, providing variable and step-less precursor isolation width selection from 0.4 Da to 1960 Da

Vacuum System o The vacuum system must have no more than one turbomolecular pumps o The mass spectrometer must have a differentially pumped vacuum system with pressures ranging from atmospheric pressure to 5E-10 mBar in the orbitrap analyzer o The mass spectrometer must have a high vacuum aluminum manifold Detection System o The detection system must have digital electronic noise discrimination

Orbital Trap o Must have an electrostatic orbital trap o Must have very low electronic capacitance for high ion signal to noise o 3 days LSMS Onsite Support o Trade-In Serve Deinstallation Labor

6. Quantity: 1 Mass Spectrometer + 1 UPLC system with a trade-in of Q Exactive Serial Number 01773L (include trade-in value on quote as a separate line)

7. Delivery Date: Maximum 45 days ARO

8. Period of Performance for Option(s): The Period of Performance for the Warranty (preventative mainteance). Option(s) will begin one year after delivery and expiration of manufacturers warranty. Option year periods of performance are subject to change dependent on the ultimate delivery and installation date of equipment.

Option Year 1: 6/2/2025 through 6/1/2026 Option Year 2: 6/2/2026 through 6/1/2027 Option Year 3: 6/2/2027 through 6/1/2028

1. Extended Warranty Exploris 480 – Product Number 701-056936

2. Vanq Horizon Split Sampl - Product Number 701-054211

3. Vanq Horizon Column Cop - Product Number 701-054215

4. Vanq Horizon Binary Pump – Product Number 701-054209

Salient Characteristics of Extended Warranty:

o Pre-scheduled, on-site preventive maintenance (PM) and PM parts kit (1/system/year) o Priority on-site response time target within 3 business days o On-site corrective maintenance (Includes factory-certified parts, labor, and travel) o Unlimited access to remote support engineers through our latest digital and augmented reality tools o Priority remote diagnosis and repair, when possible.

o Software and firmware updates during preventive and corrective maintenance visits, upon request o Replacement of malfunctioning computers purchased from Thermo Fisher Scientific and required for operation of the instrument o Priority status technical support with targeted immediate phone response (Mon- Friday business hours)