Mass	Formula	Description
										56.0284	60.0216	62.0506	84.0226	130.0776	1	2	3	4	5	1		88				-90.0470	-C7H6	Benzyl loss
Relative	Neutralized	Sum of								0	60.0216	62.0506	84.0226	130.0776						1						-56.0626	-C4H8	Loss of butylene
Intensities	Fragment Masses	Subfragments								0	0	0	0	0												-43.9495	Br -> Cl	Bromine to chlorine
27	146.0734	146.0732								56.0284	60.0216	62.0506	0	130.0776												-42.0470	-C3H6	Depropylation
22	152.0837	0.0000								0	0	0	0	0												-42.0106	-C2H2O	Deacetylation
16	170.0732	0.0000								0	0	62.0506	84.0226	130.0776												-29.9742	NO2 -> NH2	N-reduction (nitro group)
14	214.0998	214.1002								0	0	0	0	0												-28.0313	-C2H4	loss of ethylene
12	234.1039	0.0000								0	0	0	0	0												-17.9661	Cl -> OH	substitution of OH for Cl
23	236.1206	0.0000								0	0	0	84.0226	130.0776												-15.9949	-O	Reduction
28	276.1513	276.1508								0	0	0	0	0												-14.0157	-CH2	Demethylation
77	278.1671	0.0000								0	0	0	0	0												-2.0157	-H2	Dehydrogenation
30	308.1778	308.1782								0	0	62.0506	84.0226	0												-1.0316	CH4N -> CHO	Oxidative Deamination
20	324.1719	0.0000																								2.0157	+H2	Hydrogenation
100	336.1729	336.1724																								4.0313	+2H2	2x Hydrogenation
0	392.2013	392.2008								C3H4O	C2H4O2	C3H7F	C4H4O2	C10H10						C22H29O5F		1.49	21			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
			56.0284	60.0216	62.0506	84.0226	130.0776	392																		31.9898	+O2	2x Oxidation
			0.0000	60.0216	62.0506	84.0226	130.0776	336																		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
			56.0284	60.0216	62.0506	0.0000	130.0776	308																		43.9495	Cl -> Br	Chlorine to Bromine substitution
51			0.0000	0.0000	0.0000	0.0000	0.0000	0																		57.0215	C2H3NO	Glycine conjugate formation
			0.0000	0.0000	62.0506	84.0226	130.0776	276																		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
			0.0000	0.0000	0.0000	0.0000	0.0000	0																		79.9663	+PO3H	Phosphate ester formation
subfragments	5		0.0000	0.0000	0.0000	84.0226	130.0776	214																		86.0368	+C4H6O2	butyrolactone addition (NMP solvent)
partition number	2		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	62.0506	84.0226	0.0000	146																		162.0164	+C5H6O6	Demethylation + Glucuronidation
Isotope Ratios	Avg SubFrag MassError	Relative Feasibility	No Alignment Assigned																							163.0303	+C5H9NO3S	Acetylcysteine addition
100  25  4  0																										176.0321	+C6H8O6	Glucuronidation
100  25  4  0	1.49	21	C3H4O	C2H4O2	C3H7F	C4H4O2	C10H10	C22H29O5F																		192.0270	+C6H8O7	Oxidation + Glucuronidation
																										307.0838	+C10H17N3O6S	Glutathione addition
																										323.0787	+C10H17N3O7S	Oxidation + Glutathione addition