Mass	Formula	Description
										27.9948	43.042	77.0265	80.003		2	1	3	4	2	3						-90.0470	-C7H6	Benzyl loss
Relative	Neutralized	Sum of								27.9948	0	77.0265	0		2	3	1	4	2	1						-56.0626	-C4H8	Loss of butylene
Intensities	Fragment Masses	Subfragments								0	0	0	0		2	4	3	1	3							-43.9495	Br -> Cl	Bromine to chlorine
		0.0000								0	0	0	0													-42.0470	-C3H6	Depropylation
		0.0000								0	0	77.0265	0													-42.0106	-C2H2O	Deacetylation
		0.0000								27.9948	43.042	0	0													-29.9742	NO2 -> NH2	N-reduction (nitro group)
2	50.0156	0.0000								0	0	0	0													-28.0313	-C2H4	loss of ethylene
3	51.0109	0.0000								0	0	0	0													-17.9661	Cl -> OH	substitution of OH for Cl
9	55.0058	0.0000								0	0	0	0													-15.9949	-O	Reduction
100	71.0370	71.0368																								-14.0157	-CH2	Demethylation
4	77.0265	77.0265																								-2.0157	-H2	Dehydrogenation
2	78.0105	0.0000																								-1.0316	CH4N -> CHO	Oxidative Deamination
11	79.0057	0.0000																								2.0157	+H2	Hydrogenation
5	105.0214	105.0213																								4.0313	+2H2	2x Hydrogenation
0	228.0665	228.0663								CO	C2H5N	C5H3N	C2H5OCl	C10H13N2O2Cl	CO	C2H5N	C5H3N	C2H5OCl				0.13	100			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					1																		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
			43.0420	27.9948	77.0265	80.0030		228																		31.9898	+O2	2x Oxidation
			0.0000	27.9948	77.0265	0.0000		105																		42.0106	+C2H2O	Acetylation (DMAc solvent)
Partition Score			0.0000	0.0000	0.0000	0.0000		0																		42.0470	+C3H6	addition of a propyl group
			0.0000	0.0000	0.0000	0.0000		0																		43.9495	Cl -> Br	Chlorine to Bromine substitution
36			0.0000	0.0000	77.0265	0.0000		77																		57.0215	C2H3NO	Glycine conjugate formation
			43.0420	27.9948	0.0000	0.0000		71																		69.0578	OH -> C4H8NO	amidation with morpholine (NMM solvent)
			0.0000	0.0000	0.0000	0.0000		0																		79.9568	+SO3	Sulfate ester formation
			0.0000	0.0000	0.0000	0.0000		0																		79.9663	+PO3H	Phosphate ester formation
subfragments	4		0.0000	0.0000	0.0000	0.0000		0																		86.0368	+C4H6O2	butyrolactone addition (NMP solvent)
partition number	79							0																		90.0470	C7H6	Benzyl group addition
								0																		107.0041	+C2H5NO2S	Taurine Conjugation
								0																		162.0164	+C5H6O6	Demethylation + Glucuronidation
Isotope Ratios	Avg SubFrag MassError	Relative Feasibility	Linear Alignment of SubFragments																							163.0303	+C5H9NO3S	Acetylcysteine addition
100  12  33  4																										176.0321	+C6H8O6	Glucuronidation
100  12  33  4	0.13	100	C2H5N	CO	C5H3N	C2H5OCl		C10H13N2O2Cl																		192.0270	+C6H8O7	Oxidation + Glucuronidation
																										307.0838	+C10H17N3O6S	Glutathione addition
																										323.0787	+C10H17N3O7S	Oxidation + Glutathione addition