Mass	Formula	Description
										42.0216	42.0216	103.0422			1	2	3		2	1						-90.0470	-C7H6	Benzyl loss
Relative	Neutralized	Sum of								0	42.0216	103.0422								2						-56.0626	-C4H8	Loss of butylene
Intensities	Fragment Masses	Subfragments								0	0	0														-43.9495	Br -> Cl	Bromine to chlorine
		0.0000								0	0	103.0422														-42.0470	-C3H6	Depropylation
		0.0000								42.0216	42.0216	0														-42.0106	-C2H2O	Deacetylation
		0.0000								0	0	0														-29.9742	NO2 -> NH2	N-reduction (nitro group)
		0.0000																								-28.0313	-C2H4	loss of ethylene
		0.0000																								-17.9661	Cl -> OH	substitution of OH for Cl
		0.0000																								-15.9949	-O	Reduction
8	67.0170	0.0000																								-14.0157	-CH2	Demethylation
100	84.0436	84.0432																								-2.0157	-H2	Dehydrogenation
92	103.0422	103.0422																								-1.0316	CH4N -> CHO	Oxidative Deamination
8	120.0687	0.0000																								2.0157	+H2	Hydrogenation
16	145.0640	145.0638																								4.0313	+2H2	2x Hydrogenation
0	187.0858	187.0854								CH2N2	CH2N2	C7H5N		C9H9N5	CH2N2	CH2N2	C7H5N					0.17	128			13.9793	CH2OH -> COOH	Oxidation of alcohols
										CH2N2	CH2N2	C4H6NOF		C6H10N5OF	CH2N2	CH2N2	C4H6NOF					0.57	10			14.0157	+CH2	Methylation
																										15.9949	+O	Oxidation
																										18.0106	+H2O	Hydrolysis of cyclic amides and esters
			Alignment of SubFragments																							27.9949	RNH2 -> RNH-HC=O	Formylation (DMF solvent)
			SubFrag 1	SubFrag 2	SubFrag 3	SubFrag 4	SubFrag 5																			28.0313	+C2H4	addition of ethyl
								S																		29.9742	CH3 -> COOH	Methyl group oxidation to acid
			42.0216	42.0216	103.0422			187																		31.9898	+O2	2x Oxidation
			0.0000	42.0216	103.0422			145																		42.0106	+C2H2O	Acetylation (DMAc solvent)
Partition Score			0.0000	0.0000	0.0000			0																		42.0470	+C3H6	addition of a propyl group
			0.0000	0.0000	103.0422			103																		43.9495	Cl -> Br	Chlorine to Bromine substitution
93			42.0216	42.0216	0.0000			84																		57.0215	C2H3NO	Glycine conjugate formation
			0.0000	0.0000	0.0000			0																		69.0578	OH -> C4H8NO	amidation with morpholine (NMM solvent)
								0																		79.9568	+SO3	Sulfate ester formation
								0																		79.9663	+PO3H	Phosphate ester formation
subfragments	3							0																		86.0368	+C4H6O2	butyrolactone addition (NMP solvent)
partition number	2							0																		90.0470	C7H6	Benzyl group addition
								0																		107.0041	+C2H5NO2S	Taurine Conjugation
dispersion	10							0																		162.0164	+C5H6O6	Demethylation + Glucuronidation
Isotope Ratios	Avg SubFrag MassError	Relative Feasibility	Linear Alignment of SubFragments																							163.0303	+C5H9NO3S	Acetylcysteine addition
100  12  1  0																										176.0321	+C6H8O6	Glucuronidation
100  12  1  0	0.17	128	CH2N2	CH2N2	C7H5N			C9H9N5																		192.0270	+C6H8O7	Oxidation + Glucuronidation
100  8  1  0	0.57	10	CH2N2	CH2N2	C4H6NOF			C6H10N5OF																		307.0838	+C10H17N3O6S	Glutathione addition
																										323.0787	+C10H17N3O7S	Oxidation + Glutathione addition