CN101859305A - Liquid chromatogram and mass spectrum database of common poisons and medicines - Google Patents
Liquid chromatogram and mass spectrum database of common poisons and medicines Download PDFInfo
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- CN101859305A CN101859305A CN200910131635A CN200910131635A CN101859305A CN 101859305 A CN101859305 A CN 101859305A CN 200910131635 A CN200910131635 A CN 200910131635A CN 200910131635 A CN200910131635 A CN 200910131635A CN 101859305 A CN101859305 A CN 101859305A
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Abstract
The invention discloses a liquid chromatogram and mass spectrum database of common poisons and medicines, which comprises the liquid chromatogram and mass spectrum data of more than 400 types of common poison and medicines, such as toxins, excitants, various medicines, pesticides and the like, under the condition of different instruments; and after being installed and run on a specific instrument, the liquid chromatogram and mass spectrum data can be compared with an unknown sample by spectrum base searching, which is convenient to use and has accurate comparison results. The invention is suitable to quick screening of relevant poisons and medicines and provides technical guarantees for the quick querying and disposal of possible relevant accidents of poisoning and the like.
Description
Affiliated technical field
The present invention relates to a kind of liquid chromatography mass (LC-MS) database of common poisons medicine.Especially can search for the database of comparison to unknown sample.
Background technology
Food poisoning is meant have been taken in the food that contains biological, chemical poisonous and harmful substance or poisonous and harmful substance is used as food takes the photograph noninfectious acute, the subacute disease that occurs behind the people.According to Ministry of Public Health's statistics, the etesian food poisoning of China has hundreds of to thousands of, and it is up to ten thousand to relate to number.The healthy of serious harm people not only of poisoning by food, and cause bad social influence, cause extensive concern.Can be accurately, the fast processing food poisoning become the emphasis that hygiene department's emergency reaction ability is built.In all food poisonings, the poisoning that chemical substance causes accounts for about 40%, this class poison have that morbidity is anxious, toxicity symptom is heavy, the characteristics of fatal rate high (account for all food poisonings cause death the over half of number).During reply chemical food poisoming incident, determine that fast and effectively the intoxicating material is the key of subsequent treatment and clinical treatment.In time investigating out the poisoning reason, locking poisonous substance is to guarantee that the doctor suits the remedy to the case, accurately handles the prerequisite of the condition of the injury, can promote patient's rehabilitation like this, significantly reduces the rate of being poisoned to death.So, in order to guarantee the accurate, timely of chemical food poisoming testing result, must the centering poisons cross with the poisonous substance source and do careful investigation of dark people and sampling, some are also set up in succession at the method for quick of predetermined substance (as nitrite, heavy metal class, arsenic, mercury, prussiate etc.).However, consider food poisoning diversity and complicacy, these fast detecting methods all have certain limitation and unicity, still have every year a large amount of poisonings can not find out its reason.Therefore, the examination affirmation work of unknown toxicity still is the huge challenge that the sanitary inspection worker faces.
Present stage, the examination of unknown material mainly is to prove conclusively by mass spectrum comparison and standard model to finish.Along with the development of mass-spectrometric technique, inquire about by the comparison of database and to confirm unknown compound become simple [4].Organic mass spectrometry database commonly used at present mainly is the database that mates with the gas chromatography-mass spectrum technology, as existing business-like GC-EI-MS mass spectral database, a spectrogram surplus kind of the compound 400000 surplus a spectrogram, Wiley mass spectral database comprised 300000 surplus kind of the compound 190000 surplus the NIST storehouse that comprises American National Standards Institute contained 160000 should comprise the mass spectral database of common volatile poison.But the compound that these database retrievals go out all is the title of the compound that provides with systematic naming method, professional person for non-organic chemistry specialty, be difficult to correctly these names be provided accurately judge, be unfavorable for the fast query of food poisoning in the occasion.Therefore, how to utilize existing GC-EI-MS business database, with wherein may be relevant with food poisoning and cibophobia the mass spectrogram chemical name of compound change into trade name and be beneficial to fast query.For difficult volatile compound, present accurate conclusive evidence generally adopts technology such as LC-MS/MS, LC-Q-TOF.Since the mass spectrum design concept difference of the liquid chromatography-mass spectrography of each company, the parameter difference, the mass spectrogram that neither one is unified, the mass spectrogram difference that each company obtains may be very big; The instrument of same company mass spectrogram under the same conditions also is not quite similar.Under same ionization pattern, the abundance ratio of each ion has difference, but mass spectrogram quasi-molecular ion peak and ms fragment that the instrument of each company obtains are identical, can be used as rapid screening, compare with the judged result of toxicity symptom, by liquid chromatography chromatographic column, moving phase condition, retention time etc., can carry out further qualitative affirmation simultaneously.
Summary of the invention
The present invention is primarily aimed at the difficulty volatilization poisonous and harmful substance of not including in the GC-EI-MS business database, on the basis of previous work, sets up and improve the organic mass spectrometry storehouse of common poisons and medicine, and content mainly comprises following two parts:
(1) collection of mass spectrogram
According to inquiry to existing data, filter out the poisonous substance and the common drug of common food poisoning, its toxicity comprises mycotoxin, saxitoxin, algae toxin, mouse medicine, phytotoxin etc.; Medicine comprises various microbiotic, antibiotic, antineoplastic, sedative, arcotic etc.Prepare the reference substance of required compound, preparing standard solution is gathered its LC-MS spectrogram under different instrument conditions.
(2) structure of mass spectral database
Above-mentioned LC-MS spectrogram spectrogram is checked, selected mass spectrogram representative, that contain effective information changes in the mass spectral database, edit corresponding spectrogram text data such as compound title, description, CAS number, molecular formula, molecular weight, instrument acquisition condition, retention time etc. simultaneously, in case of necessity by the auxiliary input structure formula of other softwares.After treating that the spectrogram of all substances and information typing finish, format conversion is carried out in self-built spectrum storehouse, to be fit to the needs of contrast search.
The technical solution adopted for the present invention to solve the technical problems
According to existing data check, filter out the poisonous substance of common food terrorist incident.On this basis Nist and the Wiley database of existing GC-EI-MS are inquired about, set up mass spectrograms such as common poisoning poisonous substance such as organophosphorus, organochlorine, tranquillizer.For the compound of difficulty volatilization, set up LC-MS mass spectrometric data storehouse, this storehouse will be carried out qualitative based on retention time and mass spectrogram.This has invented the mass spectrogram of having contained kind of material surplus in the of 400, comprising kind of antibiotic etc surplus 16 kinds of saxitoxins, 42 kinds of poison fiber crops product, 20 kinds of mycotoxins, 18 kinds of agricultural chemicals, 6 kinds of mouse medicines, 50 kinds of hormones, 18 kinds of beta-receptor activators, the 19 kinds of receptor blocking agents, 200, information such as compound English name, CAS number, molecular weight, molecular formula, acquisition condition, retention time have been registered.The rapid screening that can be used for not clear intoxicating material is handled Public Health Emergencies such as food poisoning or drug poisoning technical support is provided for sanitation system.
Embodiment
The comparison of unknown sample is finished by the software that LC-MS carries, and relates to discrimination method (Identifymethod) and spectrum library searching method (Library search method).At first unknown sample being carried out separation and Extraction, gather the LC-MS spectrogram of extract under the specific instrument condition, serves as to investigate according to contrasting with the spectrum storehouse with retention time and chip distribution, analyzes comparing result.Embodiment is as follows: at first at the overall C dish of the department of computer science of control liquid chromatography mass instrument NIST (or NIST DEMO) software is installed, the spectrum library file that builds up is put into NIST Massearch file.At Masslynx Chromalynx inediting Identifymethod and Library Search method, in Library Search method Library List, add corresponding spectrum library file.Under specific liquid-phase condition and mass spectrum condition, gather the unknown sample spectrogram, after finishing, collection in Masslynx Chromalynx, clicks Identify samples, selected Identify method and Library Search method and the sample number that will contrast, hit OK.Wait for result treatment (need severally not wait) by tens minutes.Again the comparison result is resolved.
Claims (3)
1. a liquid chromatogram and mass spectrum database of common poisons and medicines is characterized in that and can retrieve by the compound mass spectrogram.
2. mass spectrometric data according to claim 1 storehouse is characterized in that comprising kind of common poisons surplus in the of 400: the mass spectrogram under the different instrument conditions of all kinds of agricultural chemicals, veterinary drug, various human medicine, biotoxin.
3. data query system according to claim 1 is characterized in that and can carry out mass spectrometric data collection and search comparison after simple process to unknown sample.
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| CN200910131635A CN101859305A (en) | 2009-04-13 | 2009-04-13 | Liquid chromatogram and mass spectrum database of common poisons and medicines |
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| CN200910131635A CN101859305A (en) | 2009-04-13 | 2009-04-13 | Liquid chromatogram and mass spectrum database of common poisons and medicines |
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Cited By (10)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN103065026A (en) * | 2011-10-18 | 2013-04-24 | 司法部司法鉴定科学技术研究所 | Forensic toxicology database system |
| CN103823008A (en) * | 2014-03-14 | 2014-05-28 | 北京市疾病预防控制中心 | Method for detecting unknown poison by establishing liquid chromatography-mass spectrometry database |
| CN105588911A (en) * | 2015-12-28 | 2016-05-18 | 中国检验检疫科学研究院 | GC-Q-TOF/MS detection technology for 708 pesticide residues in bud vegetables |
| CN105651920A (en) * | 2015-12-28 | 2016-06-08 | 中国检验检疫科学研究院 | GC-Q-TOF/MS (Gas Chromatography-Quadrupole-Time-Of-Flight/Mass Spectrometry) detection technology for 708 pesticide residues in bulb vegetables |
| CN105651919A (en) * | 2015-12-28 | 2016-06-08 | 中国检验检疫科学研究院 | GC-Q-TOF/MS detection technology for detecting 708 kinds of pesticide residues in brassica vegetables |
| CN105675702A (en) * | 2015-12-28 | 2016-06-15 | 中国检验检疫科学研究院 | GC-Q-TOF/MS detection technology of 708 pesticide residues in edible mushrooms |
| CN105675701A (en) * | 2015-12-28 | 2016-06-15 | 中国检验检疫科学研究院 | GC-Q-TOF/MS detection technology of 708 pesticide residues in legume vegetables |
| CN108490098A (en) * | 2018-05-21 | 2018-09-04 | 安徽瑞思威尔科技有限公司 | The non-targeted quick screening method of unknown pesticide residue in a kind of white wine |
| CN110487933A (en) * | 2019-08-23 | 2019-11-22 | 深圳市检验检疫科学研究院 | A kind of detection method of pesticide residue, system, electronic device and storage medium |
| CN113574373A (en) * | 2019-04-03 | 2021-10-29 | 株式会社岛津制作所 | Analysis method, microorganism identification method, and examination method |
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2009
- 2009-04-13 CN CN200910131635A patent/CN101859305A/en active Pending
Cited By (13)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN103065026B (en) * | 2011-10-18 | 2016-06-08 | 司法部司法鉴定科学技术研究所 | A kind of forensic toxicology database system |
| CN103065026A (en) * | 2011-10-18 | 2013-04-24 | 司法部司法鉴定科学技术研究所 | Forensic toxicology database system |
| CN103823008A (en) * | 2014-03-14 | 2014-05-28 | 北京市疾病预防控制中心 | Method for detecting unknown poison by establishing liquid chromatography-mass spectrometry database |
| CN105675702A (en) * | 2015-12-28 | 2016-06-15 | 中国检验检疫科学研究院 | GC-Q-TOF/MS detection technology of 708 pesticide residues in edible mushrooms |
| CN105651919A (en) * | 2015-12-28 | 2016-06-08 | 中国检验检疫科学研究院 | GC-Q-TOF/MS detection technology for detecting 708 kinds of pesticide residues in brassica vegetables |
| CN105651920A (en) * | 2015-12-28 | 2016-06-08 | 中国检验检疫科学研究院 | GC-Q-TOF/MS (Gas Chromatography-Quadrupole-Time-Of-Flight/Mass Spectrometry) detection technology for 708 pesticide residues in bulb vegetables |
| CN105588911A (en) * | 2015-12-28 | 2016-05-18 | 中国检验检疫科学研究院 | GC-Q-TOF/MS detection technology for 708 pesticide residues in bud vegetables |
| CN105675701A (en) * | 2015-12-28 | 2016-06-15 | 中国检验检疫科学研究院 | GC-Q-TOF/MS detection technology of 708 pesticide residues in legume vegetables |
| CN108490098A (en) * | 2018-05-21 | 2018-09-04 | 安徽瑞思威尔科技有限公司 | The non-targeted quick screening method of unknown pesticide residue in a kind of white wine |
| CN108490098B (en) * | 2018-05-21 | 2020-05-05 | 安徽瑞思威尔科技有限公司 | Non-target rapid screening method for unknown pesticide residues in white spirit |
| CN113574373A (en) * | 2019-04-03 | 2021-10-29 | 株式会社岛津制作所 | Analysis method, microorganism identification method, and examination method |
| CN113574373B (en) * | 2019-04-03 | 2024-02-20 | 株式会社岛津制作所 | Analysis method, microorganism identification method, and inspection method |
| CN110487933A (en) * | 2019-08-23 | 2019-11-22 | 深圳市检验检疫科学研究院 | A kind of detection method of pesticide residue, system, electronic device and storage medium |
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Application publication date: 20101013 |