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Basic Understanding of LCMS
Ion Optics Path and Parameters
Chandra Prakash Singh
 Mass spectrometry measures the mass-to-charge ratio of ions to identify unknown compounds, to quantify
known compounds, and to provide information about the structural and chemical properties of molecules.
 The mass spectrometer has a series of quadrupole filters that transmit ions according to their mass-to-charge
(m/z) ratio.
Q Jet ion guide
• The first quadrupole in this series is the Ion Drive Q Jet ion guide, located between the orifice plate and the Q0
region.
• The Ion Drive Q Jet ion guide does not filter ions, but focuses them before they enter the Q0 region.
• By pre-focusing the larger ion flux created by the wider orifice, the Ion Drive Q Jet ion guide increases system
sensitivity and improves the signal-to-noise ratio.
Orifice plate
QJet ion guide
Q0 region
Q1 quadrupole
Q2 collision cell
Q3 quadrupole
Detector
Q0 Region
• In the Q0 region, the ions are again focused before passing into the Q1 quadrupole.
Q1 Quadrupole
• The Q1 quadrupole is a filtering quadrupole that sorts the ions before they enter the Q2 collision cell.
Q2 Collision cell
• The Q2 collision cell is where the internal energy of an ion is increased through collisions with gas molecules to the
point that molecular bonds break, creating product ions.
• This technique allows users to design experiments that measure the m/z of product ions to determine the composition of
the parent ions.
Q3 Quadrupole
• After passing through the Q2 collision cell, the ions enter the Q3 quadrupole for additional filtering, and then they enter
the detector.
Detector
• In the detector, the ions create a current that is converted into a voltage pulse.
• The voltage pulses leaving the detector are directly proportional to the quantity of ions entering the detector.
• The system monitors these voltage pulses and then converts the information into a signal.
• The signal represents the ion intensity for a particular m/z value and the system shows this information as a mass
spectrum.
 The linear ion trap (LIT) functionality provides a number of enhanced modes of operation.
 A common factor of the enhanced modes is that ions are trapped in the Q3 quadrupole region and then
scanned out to produce full spectrum data.
 Many spectra are rapidly collected in a short period of time and are significantly more intense than spectra
collected in a comparable standard quadrupole mode of operation.
 During the collection phase, ions pass through the Q2 collision cell where the CAD gas focuses the ions into
the Q3 region. The Q3 quadrupole is operated with only the main RF voltage applied.
 Ions are prevented from passing through the Q3 quadrupole and are reflected back by an exit lens to which a
DC barrier voltage is applied.
 After the fill time elapses (a time defined by the user, or determined by the Dynamic Fill Time feature), a DC
barrier voltage is applied to the Q3 entrance lens (IQ3).
The Linear Ion Trap (LIT)
The Linear Ion Trap (LIT)
 This confines the collected ions in the Q3 region and stops additional ions from entering.
 The entrance and exit lens DC voltage barriers and the RF voltage applied to the quadrupole rods confine the
ions within the Q3 region.
 During the scan out phase, the voltage on the exit lens and the auxiliary RF voltage are ramped
simultaneously with the main RF voltage for increased resolution and sensitivity as compared to quadrupole
scan modes.
 An auxiliary AC frequency is applied to the Q3 quadrupole.
 The main RF voltage amplitude is ramped from low to high values, which sequentially brings masses into
resonance with the auxiliary AC frequency.
 When ions are brought into resonance with the AC frequency, they acquire enough axial velocity to overcome
the exit lens barrier and are axially ejected towards the mass spectrometer ion detector.
 Full spectra data can be acquired from the ions collected in the Q3 region by rapidly scanning the main RF
voltage.
 Note: Linear ion trap features are only available on QTRAP® Enabled systems.
Ion Optics Path
Ion Optics Path
Orifice plate
Q Jet ion guide
Q0 region
Q1 quadrupole
Q2 collision cell
Q3 quadrupole
Detector
Ion Optics
Path
Orifice plate
QJet ion
guide
Q0 region
Q1
quadrupole
Q2 collision
cell
Q3
quadrupole
Detector
Ion Optics Path
Ion Optics Path
Ions are send into the MS due to a pressure and DC voltage gradient.
Positive ion mode shown as example (exact voltage may vary).
Source and gas parameters:
These parameters can change depending on the ion source used.
Compound parameters:
These parameters consist mostly of voltages in the ion path.
Optimal values for compound dependent parameters vary depending on the compound being analyzed.
Resolution parameters:
These parameters affect the resolution and calibration.
Detector parameters:
These parameters affect the detector.
 The working parameters are the set of mass spectrometer parameters.
 The compound parameters and source and gas parameters are stored with the method.
 The resolution and detector parameters are mass spectrometer-dependent and are stored as instrument data.
 If the Tune and Calibrate mode is used to create a method, then the working parameters can be optimized for best instrument
performance.
 Alternatively, ramp each parameter, one at a time, while cycling the experiment.
Parameters
Location Parameter Parameter Type Use Scan Type
1
IonSpray Voltage
(IS)
Source and Gas
 The IS parameter controls the voltage applied to the
electrode in the turbolon spray probe that ionizes
the sample in the ion source.
 The parameter depends on the polarity and it affects
the spray stability and the sensitivity.
 The parameter can be compound depended and
must be optimized for each compound.
All
1
Nebulizer Current
(NC)
Source and Gas
 The NC parameter controls the current applied to
the corona discharge needle in the APCI probe,
used in the Turbo VTM Ion Source.
 The discharge ionizes solvent molecules, which in
turn ionize the sample molecules.
All
1
Ion Source Gas 1
(GS1)
Source and Gas
 For the Turbo VTM ion source, the GS1 parameter
controls the nebulizer gas for both the Turbolon
Spray and APCI probes.
All
1
Ion Source Gas 2
(GS2)
Source and Gas
 For the Turbo VTM ion source, the GS2 parameter
controls the heater gas for the Turbolon Spray
probe.
All
Ion Optics Path and Parameters
Ion Optics Path and Parameters
Location Parameter Parameter Type Use Scan Type
1 Temperature (TEM) Source and gas
The TEM parameter controls the temperature of the
heater gas for the Turbolon Spray Probe or the
temperature of the APCI probe.
All
1 Curtain Gas (CUR) Source and Gas
 The CUR parameter controls the gas flow of the
curtain GasTM interface.
 The Curtain GasTM interference is located between
the curtain plate and the orifice.
 It prevents the contamination of the ion optics.
All
1
Delustering
Potential (DP)
Compound
 The DP parameter controls the voltage on the orifice,
which controls the ability to decluster ions between
the orifice and the Ion Drive Qjet ion guide.
 It is used to minimized the solvent cluster that might
remain on the sample ions after they enter the
vacuum chamber, and if required, to fragment ions.
 The higher the voltage the energy impared to the
ions.
 If the DP parameters is too high, then unwanted
fragmentation might occur.
 Use the preset value and optimize for the compound.
All
Location Parameter Parameter Type Use Scan Type
2
Entrance
Compound
Potential (EP)
Compound
 The EP parameter controls the potential difference
between the voltage on Q0 and ground.
 The entrance potential guides and focuses the ions
through the high-pressure on the Q0 region.
 Use the preset value.
All
2 Q0 Trapping Compound
 The Q0 trapping parameter controls the storage of
ions in the Q0 region.
 It is used to increase sensitivity and duty cycle by
trapping ions in the Q0 region while ions are being
mass-selectively ejected from the linear ion trap.
 Use a fixed fill time with this parameter.
 Either select or clear the feature as required by the
experiment.
 Use a fixed fill time of 20 ms or gretter.
EMS,
EMC,
EPI,
ER, and
MS/MS/MS
Location Parameter Parameter Type Use Scan Type
3 CAD Gas Source and gas
 The CAD parameter controls the pressure of the CAD gas
in the collision cell during Q3, MS/MS and LIT scans.
 For Q3 scan, the collision gas helps to focus the ions as
they pass through the Q2 collision cell.
 The pre-set value for the CAD parameters is in fixed mode.
For MS/MS scan types, the CAD gas helps to fragment the
precursor ions.
 When the precursor ions collide with the collision gas, they
dissociate to form product ions.
 For LIT scan types, the collision gas helps to focus and trap
ions in the linear ion trap.
 Use the pre-set value and optimize for the compound.
Q3 MI,
Q3MS,
MRM,
Prec,
NL,
EMS,
ER,
EPI,
MS/MS/MS
EMC and
TDF
Location Parameter Parameter Type Use Scan Type
3
Collision Energy
(CE)
Compound
 The CE parameter controls the potential difference
between the Q0 region and the Q2 collision cell. It is
used only in MS/MS scan types.
 This parameter is the amount of energy that the
precursor ions receive as they are accelerated into
the Q2 collision cell, where they collide with gas
molecules and fragment.
 Use the preset value and optimize for the compound.
EPI,
MS/MS/
MS,
MRM,
MS2,
Prec,
NL,
and LIT
3
Collision
Energy Spread
(CES)
Compound
 The CES parameter, in conjunction with the CE
parameter, determines which three discrete collision
energies are applied to the precursor mass in an
Enhanced Product Ion (EPI) or MS/MS/MS (MS3)
scan when CES is used.
 When a collision energy spread value is entered,
CES is automatically turned on.
 Use the preset value and optimize for the compound.
EPI and
MS/MS/MS
3
Collision Cell
Exit Potential
(CXP)
Compound
 The CXP parameter is only used in Q3 and MS/MS
scan types.
 This parameter transmits the ions into the Q3
quadrupole.
 Use the preset value and optimize for the compound.
Q3,
MRM,
MS2,
Prec,
NL
Location Parameter Parameter Type Use Scan Type
4
Q3 Entry
Barrier
Compound
 The Q3 Entry Barrier parameter is used to transfer
the ions from the Q2 collision cell into the linear ion
trap.
 Use the preset value.
EMS,
EMC,
EPI,
ER, and
MS/MS/MS
4
Q3 Empty
Time
Compound
 The Q3 Empty Time parameter controls the EMC
amount of time that elapses before singly-charged
ions are removed from the linear ion trap.
 Use the preset value.
EMC
Location Parameter Parameter Type Use Scan Type
5
Multi-Charge
Separation
(MCS) Barrier
Compound
 The MCS Barrier parameter controls the voltage
EMC used to eliminate the singly-charged ions from
the linear ion trap.
 Use the preset value.
EMC
5
MS/MS/MS
Fragmentation
Excitation
Time
Compound
 The MS/MS/MS Fragmentation Time parameter
MS/MS/MS controls the amount of time that the
excitation energy is applied. It is used in
combination with the excitation energy to fragment
the isolated second precursor ion.
 Use the preset value.
MS/MS/MS
Location Parameter Parameter Type Use Scan Type
6
Fixed LIT Fill
Time
Compound
 The Fixed LIT Fill Time parameter controls the amount of
time that the LIT fills with ions.
 Use the preset value and adjust it to achieve the desired
signal response based on sample concentration.
MS/MS/MS
Compound
Fragmentati
on
Excitation
Time
6
Dynamic Fill
Time (DFT)
Compound
 The DFT parameter dynamically calculates the amount of
time that ions are collected in the linear ion trap based on
the incoming ion signal.
 When DFT is turned on, the signal is optimized to either
increase sensitivity or minimize space-charging.
 Either select or clear the feature based on the experiment.
 In the Tools > Settings > Method Options dialog, the
DFT settings are optimized for the default scan rate. These
settings are also suitable for other LIT scan speeds.
EMS,
EPI,
ER,
and
MS/MS/
MS
7 CEM Detector
 The CEM parameter controls the voltage applied All to the
detector. The voltage controls the detector response.
All
LCMS_BASIC UNDERSTANDING.pdf

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LCMS_BASIC UNDERSTANDING.pdf

  • 1. Basic Understanding of LCMS Ion Optics Path and Parameters Chandra Prakash Singh
  • 2.  Mass spectrometry measures the mass-to-charge ratio of ions to identify unknown compounds, to quantify known compounds, and to provide information about the structural and chemical properties of molecules.  The mass spectrometer has a series of quadrupole filters that transmit ions according to their mass-to-charge (m/z) ratio. Q Jet ion guide • The first quadrupole in this series is the Ion Drive Q Jet ion guide, located between the orifice plate and the Q0 region. • The Ion Drive Q Jet ion guide does not filter ions, but focuses them before they enter the Q0 region. • By pre-focusing the larger ion flux created by the wider orifice, the Ion Drive Q Jet ion guide increases system sensitivity and improves the signal-to-noise ratio. Orifice plate QJet ion guide Q0 region Q1 quadrupole Q2 collision cell Q3 quadrupole Detector
  • 3. Q0 Region • In the Q0 region, the ions are again focused before passing into the Q1 quadrupole. Q1 Quadrupole • The Q1 quadrupole is a filtering quadrupole that sorts the ions before they enter the Q2 collision cell. Q2 Collision cell • The Q2 collision cell is where the internal energy of an ion is increased through collisions with gas molecules to the point that molecular bonds break, creating product ions. • This technique allows users to design experiments that measure the m/z of product ions to determine the composition of the parent ions. Q3 Quadrupole • After passing through the Q2 collision cell, the ions enter the Q3 quadrupole for additional filtering, and then they enter the detector. Detector • In the detector, the ions create a current that is converted into a voltage pulse. • The voltage pulses leaving the detector are directly proportional to the quantity of ions entering the detector. • The system monitors these voltage pulses and then converts the information into a signal. • The signal represents the ion intensity for a particular m/z value and the system shows this information as a mass spectrum.
  • 4.  The linear ion trap (LIT) functionality provides a number of enhanced modes of operation.  A common factor of the enhanced modes is that ions are trapped in the Q3 quadrupole region and then scanned out to produce full spectrum data.  Many spectra are rapidly collected in a short period of time and are significantly more intense than spectra collected in a comparable standard quadrupole mode of operation.  During the collection phase, ions pass through the Q2 collision cell where the CAD gas focuses the ions into the Q3 region. The Q3 quadrupole is operated with only the main RF voltage applied.  Ions are prevented from passing through the Q3 quadrupole and are reflected back by an exit lens to which a DC barrier voltage is applied.  After the fill time elapses (a time defined by the user, or determined by the Dynamic Fill Time feature), a DC barrier voltage is applied to the Q3 entrance lens (IQ3). The Linear Ion Trap (LIT) The Linear Ion Trap (LIT)
  • 5.  This confines the collected ions in the Q3 region and stops additional ions from entering.  The entrance and exit lens DC voltage barriers and the RF voltage applied to the quadrupole rods confine the ions within the Q3 region.  During the scan out phase, the voltage on the exit lens and the auxiliary RF voltage are ramped simultaneously with the main RF voltage for increased resolution and sensitivity as compared to quadrupole scan modes.  An auxiliary AC frequency is applied to the Q3 quadrupole.  The main RF voltage amplitude is ramped from low to high values, which sequentially brings masses into resonance with the auxiliary AC frequency.  When ions are brought into resonance with the AC frequency, they acquire enough axial velocity to overcome the exit lens barrier and are axially ejected towards the mass spectrometer ion detector.  Full spectra data can be acquired from the ions collected in the Q3 region by rapidly scanning the main RF voltage.  Note: Linear ion trap features are only available on QTRAP® Enabled systems.
  • 6. Ion Optics Path Ion Optics Path Orifice plate Q Jet ion guide Q0 region Q1 quadrupole Q2 collision cell Q3 quadrupole Detector Ion Optics Path Orifice plate QJet ion guide Q0 region Q1 quadrupole Q2 collision cell Q3 quadrupole Detector
  • 7. Ion Optics Path Ion Optics Path Ions are send into the MS due to a pressure and DC voltage gradient. Positive ion mode shown as example (exact voltage may vary).
  • 8. Source and gas parameters: These parameters can change depending on the ion source used. Compound parameters: These parameters consist mostly of voltages in the ion path. Optimal values for compound dependent parameters vary depending on the compound being analyzed. Resolution parameters: These parameters affect the resolution and calibration. Detector parameters: These parameters affect the detector.  The working parameters are the set of mass spectrometer parameters.  The compound parameters and source and gas parameters are stored with the method.  The resolution and detector parameters are mass spectrometer-dependent and are stored as instrument data.  If the Tune and Calibrate mode is used to create a method, then the working parameters can be optimized for best instrument performance.  Alternatively, ramp each parameter, one at a time, while cycling the experiment. Parameters
  • 9. Location Parameter Parameter Type Use Scan Type 1 IonSpray Voltage (IS) Source and Gas  The IS parameter controls the voltage applied to the electrode in the turbolon spray probe that ionizes the sample in the ion source.  The parameter depends on the polarity and it affects the spray stability and the sensitivity.  The parameter can be compound depended and must be optimized for each compound. All 1 Nebulizer Current (NC) Source and Gas  The NC parameter controls the current applied to the corona discharge needle in the APCI probe, used in the Turbo VTM Ion Source.  The discharge ionizes solvent molecules, which in turn ionize the sample molecules. All 1 Ion Source Gas 1 (GS1) Source and Gas  For the Turbo VTM ion source, the GS1 parameter controls the nebulizer gas for both the Turbolon Spray and APCI probes. All 1 Ion Source Gas 2 (GS2) Source and Gas  For the Turbo VTM ion source, the GS2 parameter controls the heater gas for the Turbolon Spray probe. All Ion Optics Path and Parameters Ion Optics Path and Parameters
  • 10. Location Parameter Parameter Type Use Scan Type 1 Temperature (TEM) Source and gas The TEM parameter controls the temperature of the heater gas for the Turbolon Spray Probe or the temperature of the APCI probe. All 1 Curtain Gas (CUR) Source and Gas  The CUR parameter controls the gas flow of the curtain GasTM interface.  The Curtain GasTM interference is located between the curtain plate and the orifice.  It prevents the contamination of the ion optics. All 1 Delustering Potential (DP) Compound  The DP parameter controls the voltage on the orifice, which controls the ability to decluster ions between the orifice and the Ion Drive Qjet ion guide.  It is used to minimized the solvent cluster that might remain on the sample ions after they enter the vacuum chamber, and if required, to fragment ions.  The higher the voltage the energy impared to the ions.  If the DP parameters is too high, then unwanted fragmentation might occur.  Use the preset value and optimize for the compound. All
  • 11. Location Parameter Parameter Type Use Scan Type 2 Entrance Compound Potential (EP) Compound  The EP parameter controls the potential difference between the voltage on Q0 and ground.  The entrance potential guides and focuses the ions through the high-pressure on the Q0 region.  Use the preset value. All 2 Q0 Trapping Compound  The Q0 trapping parameter controls the storage of ions in the Q0 region.  It is used to increase sensitivity and duty cycle by trapping ions in the Q0 region while ions are being mass-selectively ejected from the linear ion trap.  Use a fixed fill time with this parameter.  Either select or clear the feature as required by the experiment.  Use a fixed fill time of 20 ms or gretter. EMS, EMC, EPI, ER, and MS/MS/MS
  • 12. Location Parameter Parameter Type Use Scan Type 3 CAD Gas Source and gas  The CAD parameter controls the pressure of the CAD gas in the collision cell during Q3, MS/MS and LIT scans.  For Q3 scan, the collision gas helps to focus the ions as they pass through the Q2 collision cell.  The pre-set value for the CAD parameters is in fixed mode. For MS/MS scan types, the CAD gas helps to fragment the precursor ions.  When the precursor ions collide with the collision gas, they dissociate to form product ions.  For LIT scan types, the collision gas helps to focus and trap ions in the linear ion trap.  Use the pre-set value and optimize for the compound. Q3 MI, Q3MS, MRM, Prec, NL, EMS, ER, EPI, MS/MS/MS EMC and TDF
  • 13. Location Parameter Parameter Type Use Scan Type 3 Collision Energy (CE) Compound  The CE parameter controls the potential difference between the Q0 region and the Q2 collision cell. It is used only in MS/MS scan types.  This parameter is the amount of energy that the precursor ions receive as they are accelerated into the Q2 collision cell, where they collide with gas molecules and fragment.  Use the preset value and optimize for the compound. EPI, MS/MS/ MS, MRM, MS2, Prec, NL, and LIT 3 Collision Energy Spread (CES) Compound  The CES parameter, in conjunction with the CE parameter, determines which three discrete collision energies are applied to the precursor mass in an Enhanced Product Ion (EPI) or MS/MS/MS (MS3) scan when CES is used.  When a collision energy spread value is entered, CES is automatically turned on.  Use the preset value and optimize for the compound. EPI and MS/MS/MS 3 Collision Cell Exit Potential (CXP) Compound  The CXP parameter is only used in Q3 and MS/MS scan types.  This parameter transmits the ions into the Q3 quadrupole.  Use the preset value and optimize for the compound. Q3, MRM, MS2, Prec, NL
  • 14. Location Parameter Parameter Type Use Scan Type 4 Q3 Entry Barrier Compound  The Q3 Entry Barrier parameter is used to transfer the ions from the Q2 collision cell into the linear ion trap.  Use the preset value. EMS, EMC, EPI, ER, and MS/MS/MS 4 Q3 Empty Time Compound  The Q3 Empty Time parameter controls the EMC amount of time that elapses before singly-charged ions are removed from the linear ion trap.  Use the preset value. EMC
  • 15. Location Parameter Parameter Type Use Scan Type 5 Multi-Charge Separation (MCS) Barrier Compound  The MCS Barrier parameter controls the voltage EMC used to eliminate the singly-charged ions from the linear ion trap.  Use the preset value. EMC 5 MS/MS/MS Fragmentation Excitation Time Compound  The MS/MS/MS Fragmentation Time parameter MS/MS/MS controls the amount of time that the excitation energy is applied. It is used in combination with the excitation energy to fragment the isolated second precursor ion.  Use the preset value. MS/MS/MS
  • 16. Location Parameter Parameter Type Use Scan Type 6 Fixed LIT Fill Time Compound  The Fixed LIT Fill Time parameter controls the amount of time that the LIT fills with ions.  Use the preset value and adjust it to achieve the desired signal response based on sample concentration. MS/MS/MS Compound Fragmentati on Excitation Time 6 Dynamic Fill Time (DFT) Compound  The DFT parameter dynamically calculates the amount of time that ions are collected in the linear ion trap based on the incoming ion signal.  When DFT is turned on, the signal is optimized to either increase sensitivity or minimize space-charging.  Either select or clear the feature based on the experiment.  In the Tools > Settings > Method Options dialog, the DFT settings are optimized for the default scan rate. These settings are also suitable for other LIT scan speeds. EMS, EPI, ER, and MS/MS/ MS 7 CEM Detector  The CEM parameter controls the voltage applied All to the detector. The voltage controls the detector response. All