Mass Formula Description
41.998 94.0419 102.047 103.0548 104.0375 1 2 3 4 5 1 77 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 0 1 2 3 4 5 35 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 104.0375 1 2 3 5 4 2 -43.9495 Br -> Cl Bromine to chlorine
13 51.0109 0.0000 0 0 0 103.0548 0 1 2 3 5 4 3 -42.0470 -C3H6 Depropylation
23 52.0313 0.0000 0 0 102.047 0 0 1 2 4 3 5 2 -42.0106 -C2H2O Deacetylation
12 54.0470 0.0000 0 94.0419 0 0 0 1 2 4 3 5 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
46 65.0265 0.0000 0 0 0 0 0 1 2 4 5 3 2 -28.0313 -C2H4 loss of ethylene
7 82.0782 0.0000 0 0 0 0 0 1 2 4 5 3 3 -17.9661 Cl -> OH substitution of OH for Cl
16 90.0470 0.0000 0 0 0 0 0 1 2 5 3 4 2 -15.9949 -O Reduction
59 94.0419 94.0419 0 0 0 0 0 1 2 5 3 4 3 -14.0157 -CH2 Demethylation
84 102.0470 102.0470 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
7 103.0548 103.0548 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
24 104.0375 104.0375 2.0157 +H2 Hydrogenation
100 110.0480 0.0000 4.0313 +2H2 2x Hydrogenation
0 445.1784 445.1792 CNO C6H6O C8H6 C8H7 C6H4N2 C29H23N3O2 0.02 2462 13.9793 CH2OH -> COOH Oxidation of alcohols
CNO C6H6O C3H5N3F C3H6N3F C6H4N2 C19H21N9O2F2 0.07 107 14.0157 +CH2 Methylation
CNO C6H6O C5H7OF C8H7 C6H4N2 C26H24N3O3F 0.23 96 15.9949 +O Oxidation
CNO C6H6O C8H6 C5H8OF C6H4N2 C26H24N3O3F 0.24 92 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments CNO C6H6O C5H7OF C5H8OF C6H4N2 C23H25N3O4F2 0.45 49 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 CNO C4H4N3 C8H6 C8H7 C3H6NO3 C24H23N5O4 0.81 42 28.0313 +C2H4 addition of ethyl 
Delta
 
          S CNO C3H7O2F C8H6 C8H7 C6H4N2 C26H24N3O3F 0.23 35 29.9742 CH3 -> COOH Methyl group oxidation to acid
  41.9980 94.0419 102.0470 103.0548 104.0375 445 CNO C6H6O C8H6 C8H7 C3H5N2OF C26H24N3O3F 0.24 33 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 CNO C3H7O2F C3H5N3F C3H6N3F C6H4N2 C16H22N9O3F3 0.28 29 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 0.0000 0.0000 104.0375 104 CNO C4H4N3 C8H6 C3H6N3F C6H4N2 C22H20N9OF 0.30 27 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000 103.0548 0.0000 103 CNO C4H4N3 C3H5N3F C8H7 C6H4N2 C22H20N9OF 0.30 27 43.9495 Cl -> Br Chlorine to Bromine substitution
41   0.0000 0.0000 102.0470 0.0000 0.0000 102 CNO C6H6O C3H5N3F C3H6N3F C3H5N2OF C16H22N9O3F3 0.29 27 57.0215 C2H3NO Glycine conjugate formation
  0.0000 94.0419 0.0000 0.0000 0.0000 94 CNO C4H4N3 C5H7OF C8H7 C3H6NO3 C21H24N5O5F 1.02 22 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 0.0000 0.0000 0.0000 0.0000 0 CNO C4H4N3 C8H6 C5H8OF C3H6NO3 C21H24N5O5F 1.03 21 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 CNO C6H6O C5H7OF C8H7 C3H5N2OF C23H25N3O4F2 0.45 18 79.9663 +PO3H Phosphate ester formation
subfragments 5   0.0000 0.0000 0.0000 0.0000 0.0000 0 CNO C3H7O2F C8H6 C8H7 C3H5N2OF C23H25N3O4F2 0.45 18 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 4   0.0000 0.0000 0.0000 0.0000 0.0000 0 CNO C3H7O2F C8H6 C5H8OF C6H4N2 C23H25N3O4F2 0.45 18 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000 0.0000 0 CNO C3H7O2F C5H7OF C8H7 C6H4N2 C23H25N3O4F2 0.44 18 107.0041 +C2H5NO2S Taurine Conjugation
dispersion 47   0.0000 0.0000 0.0000 0.0000 0.0000 0 CNO C4H4N3 C5H7OF C5H8OF C3H6NO3 C18H25N5O6F2 1.24 18 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Many Alignments Possible   CNO C6H6O C8H6 C5H8OF C3H5N2OF C23H25N3O4F2 0.46 17 163.0303 +C5H9NO3S Acetylcysteine addition
100  26  8  2 CNO C4H4N3 C3H5N3F C5H8OF C6H4N2 C19H21N9O2F2 0.51 16 176.0321 +C6H8O6 Glucuronidation
100  33  6  1 0.02 2462 CNO C6H6O C8H6 C8H7 C6H4N2 C29H23N3O2 CNO C4H4N3 C5H7OF C3H6N3F C6H4N2 C19H21N9O2F2 0.50 16 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  24  3  0 0.07 107 CNO C6H6O C3H5N3F C3H6N3F C6H4N2 C19H21N9O2F2 CNO C3H7O2F C3H5N3F C3H6N3F C3H5N2OF C13H23N9O4F4 0.50 16 307.0838 +C10H17N3O6S Glutathione addition
100  30  5  1 0.23 96 CNO C6H6O C5H7OF C8H7 C6H4N2 C26H24N3O3F CNO C4H4N3 C8H6 C3H6N3F C3H5N2OF C19H21N9O2F2 0.52 15 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  29  5  1 0.24 92 CNO C6H6O C8H6 C5H8OF C6H4N2 C26H24N3O3F CNO C4H4N3 C3H5N3F C8H7 C3H5N2OF C19H21N9O2F2 0.52 15
100  26  4  1 0.45 49 CNO C6H6O C5H7OF C5H8OF C6H4N2 C23H25N3O4F2 CNO C6H6O C8H6 C3H6N3F C3H6NO3 C21H24N5O5F 0.59 14
100  28  5  1 0.81 42 CNO C4H4N3 C8H6 C8H7 C3H6NO3 C24H23N5O4 CNO C6H6O C3H5N3F C8H7 C3H6NO3 C21H24N5O5F 0.59 14
100  29  5  1 0.23 35 CNO C3H7O2F C8H6 C8H7 C6H4N2 C26H24N3O3F CNO C4H4N3 C3H5N3F C5H8OF C3H5N2OF C16H22N9O3F3 0.73 11
100  30  5  1 0.24 33 CNO C6H6O C8H6 C8H7 C3H5N2OF C26H24N3O3F CNO C4H4N3 C5H7OF C3H6N3F C3H5N2OF C16H22N9O3F3 0.72 11
100  21  3  0 0.28 29 CNO C3H7O2F C3H5N3F C3H6N3F C6H4N2 C16H22N9O3F3 CNO C6H6O C3H5N3F C5H8OF C3H6NO3 C18H25N5O6F2 0.80 10
100  27  4  0 0.30 27 CNO C4H4N3 C8H6 C3H6N3F C6H4N2 C22H20N9OF CNO C6H6O C5H7OF C3H6N3F C3H6NO3 C18H25N5O6F2 0.79 10
100  27  4  0 0.30 27 CNO C4H4N3 C3H5N3F C8H7 C6H4N2 C22H20N9OF CNO C3H7O2F C8H6 C3H6N3F C3H6NO3 C18H25N5O6F2 0.79 10
100  21  3  0 0.29 27 CNO C6H6O C3H5N3F C3H6N3F C3H5N2OF C16H22N9O3F3 CNO C3H7O2F C3H5N3F C8H7 C3H6NO3 C18H25N5O6F2 0.79 10
100  25  4  0 1.02 22 CNO C4H4N3 C5H7OF C8H7 C3H6NO3 C21H24N5O5F CNO C3H7O2F C3H5N3F C5H8OF C3H6NO3 C15H26N5O7F3 1.01 8
100  25  4  0 1.03 21 CNO C4H4N3 C8H6 C5H8OF C3H6NO3 C21H24N5O5F CNO C3H7O2F C5H7OF C3H6N3F C3H6NO3 C15H26N5O7F3 1.00 8
100  26  4  0 0.45 18 CNO C6H6O C5H7OF C8H7 C3H5N2OF C23H25N3O4F2
100  26  4  0 0.45 18 CNO C3H7O2F C8H6 C8H7 C3H5N2OF C23H25N3O4F2
100  27  4  0 0.45 18 CNO C3H7O2F C8H6 C5H8OF C6H4N2 C23H25N3O4F2
100  26  4  0 0.44 18 CNO C3H7O2F C5H7OF C8H7 C6H4N2 C23H25N3O4F2
100  22  4  0 1.24 18 CNO C4H4N3 C5H7OF C5H8OF C3H6NO3 C18H25N5O6F2
100  26  4  1 0.46 17 CNO C6H6O C8H6 C5H8OF C3H5N2OF C23H25N3O4F2
100  24  3  0 0.51 16 CNO C4H4N3 C3H5N3F C5H8OF C6H4N2 C19H21N9O2F2
100  24  3  0 0.50 16 CNO C4H4N3 C5H7OF C3H6N3F C6H4N2 C19H21N9O2F2
100  18  2  0 0.50 16 CNO C3H7O2F C3H5N3F C3H6N3F C3H5N2OF C13H23N9O4F4
100  24  3  0 0.52 15 CNO C4H4N3 C8H6 C3H6N3F C3H5N2OF C19H21N9O2F2
100  24  3  0 0.52 15 CNO C4H4N3 C3H5N3F C8H7 C3H5N2OF C19H21N9O2F2
100  25  4  0 0.59 14 CNO C6H6O C8H6 C3H6N3F C3H6NO3 C21H24N5O5F
100  25  4  0 0.59 14 CNO C6H6O C3H5N3F C8H7 C3H6NO3 C21H24N5O5F
100  21  3  0 0.73 11 CNO C4H4N3 C3H5N3F C5H8OF C3H5N2OF C16H22N9O3F3
100  21  3  0 0.72 11 CNO C4H4N3 C5H7OF C3H6N3F C3H5N2OF C16H22N9O3F3
100  22  3  0 0.80 10 CNO C6H6O C3H5N3F C5H8OF C3H6NO3 C18H25N5O6F2
100  22  4  0 0.79 10 CNO C6H6O C5H7OF C3H6N3F C3H6NO3 C18H25N5O6F2
100  21  3  0 0.79 10 CNO C3H7O2F C8H6 C3H6N3F C3H6NO3 C18H25N5O6F2
100  22  4  0 0.79 10 CNO C3H7O2F C3H5N3F C8H7 C3H6NO3 C18H25N5O6F2
100  19  3  0 1.01 8 CNO C3H7O2F C3H5N3F C5H8OF C3H6NO3 C15H26N5O7F3
100  19  3  0 1.00 8 CNO C3H7O2F C5H7OF C3H6N3F C3H6NO3 C15H26N5O7F3