MA0001

[|JMOL view]

Compound Name: **2,5-dihydroxybenzoic acid** Common Names: gentisic acid, DHB IUPAC Name: 2,5-dihydroxybenzoic acid

CAS RN: 490-79-9 SMILES: O=C(O)c1cc(O)ccc1O InChI=1/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) InChIKey: WXTMDXOMEHJXQO-UHFFFAOYAO

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Molecular Formula: C7H6O4 Molecular Weight (average): 154.1201 Molecular Weight (monisotopic): 154.02661 Melting point: ~206°C (dec) LogP (ACD v5.0 logD calculated [3]): 1.56 +/-0.26 pKa (ACD v5.0 pKa calculated): 3.01 +/-0.10 Proton Affinity [2]: 204.4 +/-0.17 kcal/mol Vapor pressure (ACD calculated): 2.38E-07 mmHg at 25°C

//Spectral Information:// [|IR spectrum] ATR 1cm-1 resolution [|UV spectrum] 1 nm resolution in methanol [|UV spectrum] 1 nm resolution in acetonitrile [|SS-UV spectrum] 1 nm resolution solid state diffuse reflectance measurements [|337nm MALDI-TOF spectrum] Positive ion spectrum from Bruker Reflex III [|355nm MALDI-TOF spectrum] Positive ion spectrum from Bruker Ultraflex TOF/TOF [|355nm MALDI-TOF spectrum] Negative ion spectrum from Bruker Ultraflex TOF/TOF [|Optical images of DHB.pdf] Edmund Scientific Resolution target with 100 lines/mm

//Sample Info:// Aldrich 98% PN: 14935-7 (lot #: 11008DU)

//Purification Information:// Procedure to recrystallize DHB from water.

//Notes:// A reference detailing the use of DHB as a MALDI matrix [1].

//References:// [1] Strupat, K.; Karas, M.; Hillenkamp, F., //2,5-Dihydroxybenzoic acid: a new matrix for laser desorption-ionization mass spectrometry//, International Journal of Mass Spectrometry and Ion Processes, 111, 89-102, (1991). [2] Mirza, S.P.; Raju, N.P.; Vairamani, M., //Estimation of the Proton Affinity Values of Fifteen MALDI Matrices under Electrospray Ionization Conditions using the Kinetic Method//, J. Amer. Soc. Mass Spectrom., 2004, 15, 431-5, DOI: [] [3] A.A. Petrauskas and E.A. Kolovanov, //ACD/Log P method description//, Perspectives in Drug Discovery and Design, 19, 99–116, 2000.