Mass	Formula	Description
										18.0106	28.0312	28.0312	95.9436	178.9096	1	2	3	4	5	1		88				-90.0470	-C7H6	Benzyl loss
Relative	Neutralized	Sum of								18.0106	0	28.0312	95.9436	178.9096						1						-56.0626	-C4H8	Loss of butylene
Intensities	Fragment Masses	Subfragments								18.0106	0	0	95.9436	178.9096												-43.9495	Br -> Cl	Bromine to chlorine
36	95.9434	95.9436								0	0	0	95.9436	178.9096												-42.0470	-C3H6	Depropylation
57	113.9540	113.9542								0	0	0	0	0												-42.0106	-C2H2O	Deacetylation
15	123.9748	123.9748								18.0106	0	0	0	178.9096												-29.9742	NO2 -> NH2	N-reduction (nitro group)
4	141.9854	141.9854								18.0106	28.0312	28.0312	95.9436	0												-28.0313	-C2H4	loss of ethylene
4	152.0061	152.0060								0	28.0312	28.0312	95.9436	0												-17.9661	Cl -> OH	substitution of OH for Cl
5	170.0167	170.0166								18.0106	28.0312	0	95.9436	0												-15.9949	-O	Reduction
100	196.9201	196.9202								0	28.0312	0	95.9436	0												-14.0157	-CH2	Demethylation
5	212.8973	0.0000								18.0106	0	0	95.9436	0												-2.0157	-H2	Dehydrogenation
3	274.8531	274.8532								0	0	0	95.9436	0												-1.0316	CH4N -> CHO	Oxidative Deamination
32	292.8637	292.8638																								2.0157	+H2	Hydrogenation
8	320.8949	320.8950																								4.0313	+2H2	2x Hydrogenation
0	348.9259	348.9262								H2O	C2H4	C2H4	HO2SP	C5NCl3						C9H11NO3SPCl3		0.11	38			13.9793	CH2OH -> COOH	Oxidation of alcohols
																										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
			18.0106	28.0312	28.0312	95.9436	178.9096	349																		31.9898	+O2	2x Oxidation
			18.0106	0.0000	28.0312	95.9436	178.9096	321																		42.0106	+C2H2O	Acetylation (DMAc solvent)
Partition Score			18.0106	0.0000	0.0000	95.9436	178.9096	293																		42.0470	+C3H6	addition of a propyl group
			0.0000	0.0000	0.0000	95.9436	178.9096	275																		43.9495	Cl -> Br	Chlorine to Bromine substitution
98			0.0000	0.0000	0.0000	0.0000	0.0000	0																		57.0215	C2H3NO	Glycine conjugate formation
			18.0106	0.0000	0.0000	0.0000	178.9096	197																		69.0578	OH -> C4H8NO	amidation with morpholine (NMM solvent)
			18.0106	28.0312	28.0312	95.9436	0.0000	170																		79.9568	+SO3	Sulfate ester formation
			0.0000	28.0312	28.0312	95.9436	0.0000	152																		79.9663	+PO3H	Phosphate ester formation
subfragments	5		18.0106	28.0312	0.0000	95.9436	0.0000	142																		86.0368	+C4H6O2	butyrolactone addition (NMP solvent)
			0.0000	28.0312	0.0000	95.9436	0.0000	124																		90.0470	C7H6	Benzyl group addition
			18.0106	0.0000	0.0000	95.9436	0.0000	114																		107.0041	+C2H5NO2S	Taurine Conjugation
			0.0000	0.0000	0.0000	95.9436	0.0000	96																		162.0164	+C5H6O6	Demethylation + Glucuronidation
Isotope Ratios	Avg SubFrag MassError	Relative Feasibility	No Alignment Assigned																							163.0303	+C5H9NO3S	Acetylcysteine addition
100  8  96  8																										176.0321	+C6H8O6	Glucuronidation
99  11  100  11	0.11	38	H2O	C2H4	C2H4	HO2SP	C5NCl3	C9H11NO3SPCl3																		192.0270	+C6H8O7	Oxidation + Glucuronidation
																										307.0838	+C10H17N3O6S	Glutathione addition
																										323.0787	+C10H17N3O7S	Oxidation + Glutathione addition