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Collected mass spectrometry data on monoterpene indole alkaloids from natural product chemistry research

ABSTRACT: MIADB: a cumulative collection of 172 tandem mass spectrometry (MS/MS) of a vast array of monoterpene indole alkaloids. Samples were analyzed using an Agilent LC-MS system composed of an Agilent 1260 Infinity HPLC coupled to an Agilent 6530 ESI-Q-TOF-MS operating in positive mode. A Sunfire analytical C18 column (150 × 2.1 mm; i.d. 3.5 μm, Waters) was used, with a flow rate of 250 μL/min and a linear gradient from 5% B (A: H2O + 0.1% formic acid, B: MeOH) to 100% B over 30 min. ESI conditions were set with the capillary temperature at 320 °C, source voltage at 3.5 kV, and a sheath gas flow rate of 10 L/min. The divert valve was set to waste for the first 3 min. There were four scan events: positive MS, window from m/z 100−1200, then three data-dependent MS/MS scans of the first, second, and third most intense ions from the first scan event. MS/MS settings were three fixed collision energies (30, 50, and 70 eV), default charge of 1, minimum intensity of 5000 counts, and isolation width of m/z 2. In the positive-ion mode, purine C5H4N4 [M + H]+ ion (m/z 121.050873) and the hexakis(1H,1H,3H-tetrafluoropropoxy)-phosphazene C18H18F24N3O6P3 [M + H]+ ion (m/z 922.009 798) were used as internal lock masses. Full scans were acquired at a resolution of 11 000 (at m/z 922). A permanent MS/MS exclusion list criterion was set to prevent oversampling of the internal calibrant.

INSTRUMENT(S): Agilent 6530 QTof

SUBMITTER: Mehdi BENIDDIR

PROVIDER: MTBLS142 | MetaboLights | 2018-12-03

REPOSITORIES: MetaboLights

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Collected mass spectrometry data on monoterpene indole alkaloids from natural product chemistry research.

Fox Ramos Alexander E AE Le Pogam Pierre P Fox Alcover Charlotte C Otogo N'Nang Elvis E Cauchie Gaëla G Hazni Hazrina H Awang Khalijah K Bréard Dimitri D Echavarren Antonio M AM Frédérich Michel M Gaslonde Thomas T Girardot Marion M Grougnet Raphaël R Kirillova Mariia S MS Kritsanida Marina M Lémus Christelle C Le Ray Anne-Marie AM Lewin Guy G Litaudon Marc M Mambu Lengo L Michel Sylvie S Miloserdov Fedor M FM Muratore Michael E ME Richomme-Peniguel Pascal P Roussi Fanny F Evanno Laurent L Poupon Erwan E Champy Pierre P Beniddir Mehdi A MA

Scientific data 20190403 1

This Data Descriptor announces the submission to public repositories of the monoterpene indole alkaloid database (MIADB), a cumulative collection of 172 tandem mass spectrometry (MS/MS) spectra from multiple research projects conducted in eight natural product chemistry laboratories since the 1960s. All data have been annotated and organized to promote reuse by the community. Being a unique collection of these complex natural products, these data can be used to guide the dereplication and target ...[more]

PMID: 30944327

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Dataset Information

Collected mass spectrometry data on monoterpene indole alkaloids from natural product chemistry research

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Collected mass spectrometry data on monoterpene indole alkaloids from natural product chemistry research.

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