Can I legally buy bottled water in this case? If not, where can I find the regulation stating we can't?
No, there is ordinarily no authority for federal agencies to purchase bottled drinking water. Bottled water generally does not materially contribute to an agency’s mission accomplishment, and it is therefore generally considered a personal expense.
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This principle is governed by fiscal law and goes to the purpose of an appropriation. The necessary expense doctrine requires that a given expenditure must be for a particular statutory purpose (i.e., necessary and incident to execution of the general purpose of the appropriation), the expenditure must not be prohibited by law, and the expenditure must not fall within the scope of some other appropriation.
There are GAO-sanctioned exceptions in limited cases. For example, agencies may use appropriated funds to buy bottled water where a building's water supply is unwholesome or unpotable (as determined by competent authority), or where duty is in a remote area with no access to potable water.
You may be interested in these specific GAO decisions accessible at www.gao.gov:
GAO Decision B-318588, dated 29 Sep 2009. The Army may purchase bottled water for its personnel working at temporary sites (not contingency).
GAO Decision B-310502, dated 4 Feb 2008. The Corps of Engineers can provide water to employees working in remote areas (not contingency).
GAO Decision B-303920, dated 21 Mar 2006. US District Court may not purchase bottled water for court employees in the absence of any documentation that the available drinking water posed a health risk.
GAO Decision B-247871, dated 10 Apr 1992. The Office of Inspector General may use appropriated funds to purchase bottled drinking water for its employees when the water otherwise available to its employees is unwholesome.