MS/MS Data (ms2)		TRUE	Isotope (ms1) Data
		TRUE		Mass (optional)	Intensity
Mass	Intensity		Molecular Ion		100.0000		Copyright 2013-2022 MathSpec, Inc.                                     US patent no. 8344315
		FALSE	1st isotope		9.0000
65.9986	84		2nd isotope		1.0000
66.0099	12	Precursor Ion must	3rd isotope		0.0000
67.0302	27	be the greatest	4th isotope
79.0177	142	mass and present in
92.0255	17	one row at > 2%
94.0411	294		Element Maxima (Optional)
107.0125	27		Element	Maximum
120.0204	14		C	7
121.0283	19		H	8
122.0361	743		N	4
135.0076	217		O	2
135.0314	144		S	0			Import data from the SPS_Data Worksheet, Row:
136.0391	45		P	0
164.0342	999		F	0				0
179.0574	1001		Cl	0
179.0576	223		Br	0
			Parameters				Retention Time Maximum Drift in minutes (for SPS_Worksheet use only)
								2.00
			Error Window (millidaltons)	3
							MB Spectrum	EQ363255	EQ363255
								Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
			Max % Isotope Ratio Error(abs)	3			Contributors
							Compound	Theophyline
							Formula	C7H8N4O2
							Exact Mass	180.06473
			Subfragment Formula Restriction				Pubchem ID	2153	37208
				1			Instrument	Q Exactive Plus Orbitrap Thermo Scientific
							Ion Mode	NEGATIVE
							Collision Energy	75
							Precursor Int	223