Options

MSMSfilter:0.6
MSMSmassrange:(250.0, 460.0)
MSMSminOccupation:0.6
MSMSresolution:4.17 ppm
MSMSresolutionDelta:-55.0
MSMSthreshold:0.002
MSMSthresholdType:absolute
MSMStolerance:5.00 ppm
MSMStoleranceType:ppm
MSfilter:0.6
MSmassrange:(440.0, 460.0)
MSminOccupation:0.6
MSresolution:4.17 ppm
MSresolutionDelta:-125.0
MSthreshold:0.002
MSthresholdType:relative
MStolerance:5.00 ppm
MStoleranceType:ppm
alignmentMethodMS:linear
alignmentMethodMSMS:linear
complementMasterScan:False
complementMasterScanFile:210820_Virus_EH_Batch1_Batch2_Batch3_Chol\210820_Virus_EH_Batch1_Batch2_Batch3_Chol-complement.csv
compress:False
dataType:mzML
dumpMasterScan:True
dumpMasterScanFile:210820_Virus_EH_Batch1_Batch2_Batch3_Chol\210820_Virus_EH_Batch1_Batch2_Batch3_Chol-dump.csv
importDir:C:\Users\awoitalla\Desktop\210820_Virus_EH_Batch1_Batch2_Batch3_Chol\mzml
importMSMS:True
ini:C:\Users\awoitalla\Desktop\200709_Dom_settings_for_Anna\lpdxImportSettings_Dom.ini
intensityCorrection:False
isotopesInMasterScan:False
isotopicCorrectionMS:True
isotopicCorrectionMSMS:True
isotopicCorrection_MSMS:False
logMemory:False
loopNr:3
masterScanFileImport:C:\Users\awoitalla\Desktop\210820_Virus_EH_Batch1_Batch2_Batch3_Chol.sc
masterScanFileRun:210820_Virus_EH_Batch1_Batch2_Batch3_Chol\210820_Virus_EH_Batch1_Batch2_Batch3_Chol.sc
masterScanImport:C:\Users\awoitalla\Desktop\210820_Virus_EH_Batch1_Batch2_Batch3_Chol.sc
masterScanInSQL:False
masterScanRun:210820_Virus_EH_Batch1_Batch2_Batch3_Chol\210820_Virus_EH_Batch1_Batch2_Batch3_Chol.sc
monoisotopicCorrection:False
noHead:False
noPermutations:True
optionalMSMStolerance:4.00 ppm
optionalMSMStoleranceType:ppm
optionalMStolerance:4.00 ppm
optionalMStoleranceType:ppm
pisSpectra:False
precursorMassShift:0.0
precursorMassShiftOrbi:0.0
relativeIntensity:False
removeIsotopes:True
resultFile:210820_Virus_EH_Batch1_Batch2_Batch3_Chol\210820_Virus_EH_Batch1_Batch2_Batch3_Chol-out.csv
scanAveragingMethod:linear
selectionWindow:0.4
setting:82
settingsPrefix:False
spectraFormat:mzML
statistics:False
sumFattyAcids:False
tabLimited:False
timerange:(30.0, 90.0)

MFQL queries



>> filename: 191106_FC_Acetylated.mfql >>

# Screening for free Cholesterol after acetylation - MS/MS
# modified by Daniel Krause 14.10.19
# according to "Proposal for a common nomenclature for fragment ions in mass spectra of lipids" JK Pauling et al Nov 2017
#
# Cholesteryl acetate 428.701 Da, C29 H48 O2
# ionized in pos mode with NH4+
# C29 H52 O2 N1 CHG +1, 446

QUERYNAME = FreeCholesterolMSMS;

DEFINE Precursor = 'C[29] H[52] O[2] N[1]' WITH DBR = (4,5), CHG = +1;
DEFINE FragmentA = 'C[27] H[45]' WITH DBR = (5,6), CHG = +1;


IDENTIFY

Precursor IN MS1+ AND
FragmentA IN MS2+

REPORT

LipidSpecies = "FC";
LipidClass = "ST";
Mass = Precursor.mass;
IsobaricClass = Precursor.isobaric;
ChemicalFormula = Precursor.chemsc;
DerivatizedForm = "Acetylation";
AdductIon = "+NH4+";
LipidCategory = "Sterol lipid";
ScanPolarity = "positive";
Intensity = FragmentA.intensity;

PrecursorIdentifier = "[Cholesteryl acetate +NH4]+";
FragmentAIdentifier = "-HAc -NH3 (-77)";
FragmentBIdentifier = "None";
FragmentCIdentifier = "None";
PrecursorIntensity = Precursor.intensity;
FragmentAIntensity = FragmentA.intensity;
FragmentBIntensity = "None";
FragmentCIntensity = "None";
PrecursorERRppm = "%2.2f" % "(Precursor.errppm)";
FragmentAERRppm = "%2.2f" % "(FragmentA.errppm)";
FragmentBERRppm = "";
FragmentCERRppm = "";
;

################ end script ##################



>> filename: 191106_FC_IS_D7_Acetylated.mfql >>

# Screening for CholD7 after acetylation - MS/MS
# modified by Daniel Krause 14.10.19
# according to "Proposal for a common nomenclature for fragment ions in mass spectra of lipids" JK Pauling et al Nov 2017
#
# Cholesteryl acetate 435 Da, C29 H41 O2 D7
# ionized in pos mode with NH4+
# C29 H45 O2 N1 D7 CHG +1, 453.44 Da

QUERYNAME = FreeCholesterolD7MSMS;

DEFINE Precursor = 'C[29] H[45] O[2] N[1] D[7]' WITH DBR = (4,5), CHG = +1;
DEFINE FragmentA = 'C[27] H[38] D[7]' WITH DBR = (5,6), CHG = +1;


IDENTIFY

Precursor IN MS1+ AND
FragmentA IN MS2+

REPORT

LipidSpecies = "FC-IS";
LipidClass = "ST";
Mass = Precursor.mass;
IsobaricClass = Precursor.isobaric;
ChemicalFormula = Precursor.chemsc;
DerivatizedForm = "Acetylation";
AdductIon = "+NH4+";
LipidCategory = "Internal standard";
ScanPolarity = "positive";
Intensity = FragmentA.intensity;

PrecursorIdentifier = "[Cholesteryl(+[2]H7) acetate +NH4]+";
FragmentAIdentifier = "-HAc -NH3 (-77)";
FragmentBIdentifier = "None";
FragmentCIdentifier = "None";
PrecursorIntensity = Precursor.intensity;
FragmentAIntensity = FragmentA.intensity;
FragmentBIntensity = "None";
FragmentCIntensity = "None";
PrecursorERRppm = "%2.2f" % "(Precursor.errppm)";
FragmentAERRppm = "%2.2f" % "(FragmentA.errppm)";
FragmentBERRppm = "";
FragmentCERRppm = "";
;

################ end script ##################