GC/MS Forensic Toxicological Database Ver. 2

For GC/MS Toxicological Analysis

Total support system for toxicological analysis using GC/MS

The GC/MS Forensic Toxicological Database contains information for the simultaneous screening of toxicological substances including drugs of abuse, psychotropic drugs, medical drugs and pesticides. Version 2 adds 1198 compounds to the previous version for a total of 2210 compounds in the database. It also includes optimized methods for headspace analysis of alcohol and volatile toxic substances such as cyanides and azides, providing total support for GC/MS toxicology analysis.

1. Simultaneous toxicology screening with a high-sensitivity scanning method


The GC/MS scanning method is the gold-standard approach to toxicology analysis, indispensable for the identification of toxicological substances.

Data processing using the mass spectrum library involves looking up the detected peaks and judging whether they correspond to a known drug compound. However, target peaks may be missed if they overlap with interference peaks from the biological sample, or if they are buried in a TIC (total ion current chromatogram) because of their low concentration.

With this database, the mass chromatogram is used to search for peaks and identify them based on three types of information stored in the database: retention time, ion ratio and mass spectrum. In this way, the presence or absence of each drug can be verified, and there is no need to check the TIC, which often contains a large number of impurities. Data processing can be carried out more quickly while minimizing the risk of overlooking any target compounds.

2. Precisely correct the retention times of all listed compounds using AART

The retention times of all compounds listed in the method file can be simultaneously corrected to your GC-MS system with the Automatic Adjustment of Retention Time (AART) function. The multiple n-alkanes used as references from low to high boiling points allow precise correction over a wide range of retention times.


3. Support for volatile toxic substances with an HS-20 headspace sampler

The database provides optimum analysis conditions for blood alcohol and volatile toxic substances, indispensable for forensic police laboratories and academic forensics. Volatile toxic substances in the database include cyanides, azides, and thinners such as methanol, ethyl acetate, and toluene.

The database also includes a method for calculating semi-quantitative values. Simply add internal standards to the test sample before measurement to estimate its concentration. This is useful for setting the concentration range of the calibration curve for precise quantitation.

Simultaneous analysis of blood alcohol and volatile toxic substances using an HS-20 headspace sampler

4. Comprehensive detection of designer drugs with MS/MS mode

The MS/MS mode of the GCMS-TQ series enables the user to comprehensively detect and estimate the likely structure of cathinones or synthetic naphthoylindole cannabinoids.


■Comprehensive detection of cathinones

It is possible to comprehensively detect approx. 1300 types of cathinone via α-cleavage into benzoyl and amine ions which are measured by MRM and product ion scans with GC-MS/MS. Cathinone structure can be estimated from the MS/MS results. It is difficult to distinguish the functional group on the amine with an EI scan due to the large number of isomers, but it is relatively simple to differentiate structural isomers with a product ion scan.


1) The cathinone structure is identified and the R3 functional group estimated

2) The R3 functional group is estimated and the positional isomer distinguished

3) The R1 and R2 functional groups are estimated and the structural isomer distinguished

Cathinone structure


■Comprehensive detection of synthetic naphthoylindole cannabinoids

Basic structure of a naphthoylindole cannabinoid

It is possible to comprehensively detect approx. 800 kinds of naphthoylindole cannabinoids via EI ionization cleavage into a naphthoylindole and an indole carbonyl. Structure of these parts can be inferred from GC-MS/MS precursor ion scans and MRM.


The three peaks from the different MS/MS modes have the same retention times, so it is possible to comprehensively detect all naphthoylindoles and estimate the functional groups R1-R3.

Database configuration

■Compounds included in the database

Compound type No. in database
Drugs of abuse 1504
Psychotropic drugs 366
Medical drugs 189
Pesticides 128
Others 8
Internal standards (ISTD) 9
Volatile toxic substances (HS) 6
Total 2210

Compounds that can be used for semi-quantitation: 234 (of which volatile toxic substances: 6)

Derivatization type No. in database
Non-derivative 1333
TMS derivative 585
TFA derivative 292
Total 2210
  1. TMS = trimethylsilyl, TFA = trifluoroacetyl
  2. Semi-quantitative results may be inaccurate due to the condition of the GC-MS. If precise quantitative results are required, quantitative analysis should be carried out with calibration curves from standard samples.
  3. During semi-quantitation, solvent flush mode is used for co-injection of the sample solution and the internal sample. In this case, the combination of an AOC-20i auto-injector and an AOC-20s autosampler is required.

■File list

Database file (Excel™), method file, library file, report format file

■Device requirements


GCMS-QP series or GCMS-TQ series


AOC-20i + AOC-20s

Headspace sampler

HS-20 (if using a method file for volatile toxic substances)


Microsoft® Excel 2013, 2016, 2019 (32-bit edition)


GCMSsolution™ Ver. 4.51 or later

■Recommended consumables


C8-C40 Alkane Calibration Standard (SIGMA-ALDRICH, Cat#: 40147-U)

Analysis column

For toxicological substances

SH-Rxi™-5Sil MS(30 m, 0.25 mm i.d., df=0.25 µm, P/N 221-75954-30)
or DB-5ms(30 m, 0.25 mm i.d., df=0.25 µm)


For volatile toxic substances

SH-Rtx™-BAC2(30m, 0.32mm i.d., df=1.2 µm, P/N 227-36262-01)

Internal standards

For toxicological substances

Custom Internal Standard(Restek Corporation,Cat#: 560294)


For volatile toxic substances

2-Propanol-d8 (99.5%), 2-Methyl-1-propanol (99.5%)



  1. Shimadzu does not provide any guarantee with regards to the accuracy of the information in the database or the usefulness of results obtained using this information.
  2. Qualitative and quantitative information obtained using this database should be confirmed through analysis of standard samples.
  3. For precise identification of compounds registered in the database, carry out measurements using the appropriate equipment conditions in the method file.
  4. This database is for research use only. Not for use in diagnostic procedures.

GCMS-TQ, GCMS-QP and GCMSsolution are trademarks of Shimadzu Corporation.
Rtx and Rxi are registered trademarks of Restek Corporation.
Microsoft and Excel are either registered trademarks or trademarks of Microsoft Corporation in the United States and/or other countries.

For Research Use Only. Not for use in diagnostic procedures.

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