La impureza C de cafeína EP, identificada como isocafeína (CAS 519-32-4), es un isómero estructural de la cafeína que puede originarse por migración de grupos metilo dentro del núcleo xantínico durante la síntesis o bajo estrés térmico. Presenta fórmula molecular C8H10N4O2 y masa molecular de 194.19 g/mol. Como isómero posicional y no como degradante con cambios funcionales marcados, su importancia radica en el perfil de impurezas de proceso y en su separación del alcaloide principal. Su determinación a nivel traza suele requerir LC-MS/MS en fase reversa o LC-DAD, con confirmación mediante MS de alta resolución o RMN para discriminar isómeros metilxantínicos estrechamente relacionados.
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