Mass	Formula	Description
										132.0424	146.0578	146.0578	182.0788	614.382	5	1	4	3	2	2		3				-90.0470	-C7H6	Benzyl loss
Relative	Neutralized	Sum of								0	146.0578	146.0578	182.0788	614.382	5	4	3	1	2	2		4				-56.0626	-C4H8	Loss of butylene
Intensities	Fragment Masses	Subfragments								132.0424	0	146.0578	182.0788	614.382												-43.9495	Br -> Cl	Bromine to chlorine
18	486.3345	0.0000								0	146.0578	0	182.0788	614.382												-42.0470	-C3H6	Depropylation
11	614.3818	614.3820								132.0424	0	0	182.0788	614.382												-42.0106	-C2H2O	Deacetylation
14	632.3924	0.0000								0	146.0578	146.0578	0	614.382												-29.9742	NO2 -> NH2	N-reduction (nitro group)
74	650.4030	0.0000								0	0	0	182.0788	614.382												-28.0313	-C2H4	loss of ethylene
12	760.4398	760.4398								0	146.0578	0	0	614.382												-17.9661	Cl -> OH	substitution of OH for Cl
100	796.4609	796.4608								0	0	0	0	0												-15.9949	-O	Reduction
12	906.4977	906.4976								0	0	0	0	0												-14.0157	-CH2	Demethylation
22	928.5031	928.5032								0	0	0	0	614.382												-2.0157	-H2	Dehydrogenation
95	942.5188	942.5186								0	0	0	0	0												-1.0316	CH4N -> CHO	Oxidative Deamination
27	1074.5611	1074.5610																								2.0157	+H2	Hydrogenation
37	1088.5761	1088.5764																								4.0313	+2H2	2x Hydrogenation
0	1220.6190	1220.6188								C5H8O4	C6H10O4	C6H10O4	C6H14O6	C36H54O8						C59H96O26		0.13	123			13.9793	CH2OH -> COOH	Oxidation of alcohols
										C5H8O4	C6H10O4	C6H10O4	C6H14O6	C29H59O11P						C52H101O29P		0.61	26			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
			146.0578	614.3820	182.0788	146.0578	132.0424	1221																		31.9898	+O2	2x Oxidation
			146.0578	614.3820	182.0788	146.0578	0.0000	1089																		42.0106	+C2H2O	Acetylation (DMAc solvent)
Partition Score			0.0000	614.3820	182.0788	146.0578	132.0424	1075																		42.0470	+C3H6	addition of a propyl group
			146.0578	614.3820	182.0788	0.0000	0.0000	943																		43.9495	Cl -> Br	Chlorine to Bromine substitution
82			0.0000	614.3820	182.0788	0.0000	132.0424	929																		57.0215	C2H3NO	Glycine conjugate formation
			146.0578	614.3820	0.0000	146.0578	0.0000	906																		69.0578	OH -> C4H8NO	amidation with morpholine (NMM solvent)
			0.0000	614.3820	182.0788	0.0000	0.0000	796																		79.9568	+SO3	Sulfate ester formation
			146.0578	614.3820	0.0000	0.0000	0.0000	760																		79.9663	+PO3H	Phosphate ester formation
subfragments	5		0.0000	0.0000	0.0000	0.0000	0.0000	0																		86.0368	+C4H6O2	butyrolactone addition (NMP solvent)
			0.0000	0.0000	0.0000	0.0000	0.0000	0																		90.0470	C7H6	Benzyl group addition
			0.0000	614.3820	0.0000	0.0000	0.0000	614																		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	All Connected to White, but SF5 to SF3																							163.0303	+C5H9NO3S	Acetylcysteine addition
100  64  25  8																										176.0321	+C6H8O6	Glucuronidation
100  66  27  8	0.13	123	C6H10O4	C36H54O8	C6H14O6	C6H10O4	C5H8O4	C59H96O26																		192.0270	+C6H8O7	Oxidation + Glucuronidation
100  59  22  7	0.61	26	C6H10O4	C29H59O11P	C6H14O6	C6H10O4	C5H8O4	C52H101O29P																		307.0838	+C10H17N3O6S	Glutathione addition
																										323.0787	+C10H17N3O7S	Oxidation + Glutathione addition