Mass	Formula	Description
										18.0106	24.9952	30.01	62.9776	76.0313	1	3	4	5	2	1		77				-90.0470	-C7H6	Benzyl loss
Relative	Neutralized	Sum of								18.0106	24.9952	30.01	0	76.0313	1	3	4	5	2	1		3				-56.0626	-C4H8	Loss of butylene
Intensities	Fragment Masses	Subfragments								0	0	0	0	0	1	3	5	4	2			3				-43.9495	Br -> Cl	Bromine to chlorine
18	49.0080	0.0000								18.0106	24.9952	0	0	76.0313	1	4	3	5	2			3				-42.0470	-C3H6	Depropylation
23	50.0158	0.0000								0	0	0	0	0	2	1	3	5	4			3				-42.0106	-C2H2O	Deacetylation
37	52.0314	0.0000								0	0	0	0	0	2	1	4	5	3			2				-29.9742	NO2 -> NH2	N-reduction (nitro group)
58	76.0313	76.0313								0	0	0	0	0	2	1	4	5	3			3				-28.0313	-C2H4	loss of ethylene
100	94.0419	94.0419								18.0106	0	0	0	76.0313	2	1	5	4	3			3				-17.9661	Cl -> OH	substitution of OH for Cl
43	103.0423	0.0000								0	0	0	0	76.0313	2	3	1	5	4			3				-15.9949	-O	Reduction
20	104.0264	0.0000								0	0	0	0	0	2	3	5	1	4			3				-14.0157	-CH2	Demethylation
33	104.0375	0.0000								0	0	0	0	0												-2.0157	-H2	Dehydrogenation
11	119.0369	119.0371								0	0	0	0	0												-1.0316	CH4N -> CHO	Oxidative Deamination
22	129.0329	0.0000																								2.0157	+H2	Hydrogenation
40	149.0479	149.0471																								4.0313	+2H2	2x Hydrogenation
0	212.0255	212.0247								H2O	CH-1N	CH2O	HNOS	C6H4						C8H8N2O3S		0.20	10			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	76.0313	24.9952	30.0100	62.9776	212																		31.9898	+O2	2x Oxidation
			18.0106	76.0313	24.9952	30.0100	0.0000	149																		42.0106	+C2H2O	Acetylation (DMAc solvent)
Partition Score			0.0000	0.0000	0.0000	0.0000	0.0000	0																		42.0470	+C3H6	addition of a propyl group
			18.0106	76.0313	24.9952	0.0000	0.0000	119																		43.9495	Cl -> Br	Chlorine to Bromine substitution
39			0.0000	0.0000	0.0000	0.0000	0.0000	0																		57.0215	C2H3NO	Glycine conjugate formation
			0.0000	0.0000	0.0000	0.0000	0.0000	0																		69.0578	OH -> C4H8NO	amidation with morpholine (NMM solvent)
			0.0000	0.0000	0.0000	0.0000	0.0000	0																		79.9568	+SO3	Sulfate ester formation
			18.0106	76.0313	0.0000	0.0000	0.0000	94																		79.9663	+PO3H	Phosphate ester formation
subfragments	5		0.0000	76.0313	0.0000	0.0000	0.0000	76																		86.0368	+C4H6O2	butyrolactone addition (NMP solvent)
partition number	3		0.0000	0.0000	0.0000	0.0000	0.0000	0																		90.0470	C7H6	Benzyl group addition
			0.0000	0.0000	0.0000	0.0000	0.0000	0																		107.0041	+C2H5NO2S	Taurine Conjugation
			0.0000	0.0000	0.0000	0.0000	0.0000	0																		162.0164	+C5H6O6	Demethylation + Glucuronidation
Isotope Ratios	Avg SubFrag MassError	Relative Feasibility	Many Alignments Possible																							163.0303	+C5H9NO3S	Acetylcysteine addition
100  10  6  0																										176.0321	+C6H8O6	Glucuronidation
100  10  6  1	0.20	10	H2O	C6H4	CH-1N	CH2O	HNOS	C8H8N2O3S																		192.0270	+C6H8O7	Oxidation + Glucuronidation
																										307.0838	+C10H17N3O6S	Glutathione addition
																										323.0787	+C10H17N3O7S	Oxidation + Glutathione addition