oleic acid.txt                	18	34	2	0	 282.5	 336.4	8.12e-02	5.37e-02	1.00e-06	9.88e-01	1.00e+00	2.50e-02	
adipic acid.txt               	6	10	4	0	 146.1	 125.0	1.61e-01	1.45e-01	1.44e-01	1.00e+00	1.00e-05	1.00e+00	
C14trinitrate.txt             	14	27	9	3	 381.4	 395.0	7.45e-02	4.57e-02	5.41e-02	9.95e-01	1.00e+00	2.10e-02	
peroxide ether acid.txt       	14	28	5	0	 276.4	 300.0	8.67e-02	6.02e-02	8.51e-06	1.00e+00	1.00e+00	4.27e-01	
glucose.txt                   	6	12	6	0	 180.2	 138.5	1.48e-01	1.31e-01	1.65e-01	1.00e+00	1.00e-05	1.00e+00	
peroxide ether.txt            	14	30	3	0	 246.4	 320.0	8.35e-02	5.65e-02	1.00e-06	1.00e+00	1.00e+00	3.29e-01	
stearic acid.txt              	18	36	2	0	 284.5	 345.5	8.00e-02	5.23e-02	1.00e-06	9.87e-01	1.00e+00	2.50e-02	
C15trihydroxynitrate.txt      	15	31	6	1	 321.4	 288.5	8.87e-02	6.26e-02	5.26e-02	1.00e+00	1.00e-05	1.00e+00	
threitol.txt                  	4	10	4	0	 122.1	 100.0	1.93e-01	1.81e-01	2.11e-01	1.00e+00	1.00e-05	1.00e+00	
C10trihydroxynitrate.txt      	10	21	6	1	 251.3	 211.5	1.08e-01	8.54e-02	8.62e-02	1.00e+00	1.00e-05	1.00e+00	
cis pinonic acid.txt          	10	16	3	0	 184.2	 190.9	1.17e-01	9.47e-02	5.31e-05	9.99e-01	9.99e-01	3.29e-01	
C13hydroxynitrate.txt         	13	27	4	1	 261.4	 286.4	8.91e-02	6.31e-02	1.00e-06	1.00e+00	1.00e+00	5.42e-01	
C13dihydroxynitrate.txt       	13	27	5	1	 277.4	 270.8	9.22e-02	6.67e-02	1.94e-03	9.97e-01	9.97e-01	8.85e-01	
peroxide ether aldehyde.txt   	14	28	4	0	 260.4	 320.0	8.35e-02	5.65e-02	8.33e-05	9.99e-01	1.00e+00	4.55e-01	
C13trihydroxynitrate.txt      	13	27	6	1	 293.4	 257.7	9.51e-02	7.01e-02	6.57e-02	1.00e+00	1.00e-05	1.00e+00	
cetyl alcohol.txt             	16	34	1	0	 242.4	 309.1	8.52e-02	5.85e-02	1.00e-06	1.00e+00	1.00e+00	4.13e-01	
C14dinitrate.txt              	14	28	6	2	 320.4	 360.0	7.82e-02	5.02e-02	1.00e-06	1.02e+00	1.00e+00	1.30e-02	
C10dihydroxynitrate.txt       	10	21	5	1	 235.3	 220.8	1.05e-01	8.18e-02	7.53e-02	1.00e+00	1.00e-05	1.00e+00	
maltotriose.txt               	18	32	16	0	 504.4	 384.6	7.56e-02	4.70e-02	9.11e-02	1.00e+00	1.00e-05	1.00e+00	
diperoxide diether.txt        	14	30	6	0	 294.4	 350.0	7.94e-02	5.16e-02	1.00e-06	1.00e+00	1.00e+00	5.83e-01	
C14hydroxynitrate.txt         	14	29	4	1	 275.4	 304.5	8.59e-02	5.93e-02	1.10e-04	9.99e-01	1.00e+00	5.17e-01	
C15hydroxynitrate.txt         	15	31	4	1	 289.4	 322.7	8.31e-02	5.60e-02	1.00e-06	1.00e+00	1.00e+00	4.95e-01	
pimelic acid.txt              	7	12	4	0	 160.2	 141.7	1.46e-01	1.28e-01	1.26e-01	1.00e+00	1.00e-05	1.00e+00	
myristic acid.txt             	14	28	2	0	 228.4	 272.7	9.18e-02	6.63e-02	1.90e-04	9.99e-01	1.00e+00	3.40e-02	
palmitic acid.txt             	16	32	2	0	 256.4	 309.1	8.52e-02	5.85e-02	1.00e-06	1.00e+00	1.00e+00	2.90e-02	
C11trihydroxynitrate.txt      	11	23	6	1	 265.3	 226.9	1.03e-01	7.96e-02	7.82e-02	1.00e+00	1.00e-05	1.00e+00	
C12trihydroxynitrate.txt      	12	25	6	1	 279.3	 242.3	9.90e-02	7.46e-02	7.15e-02	1.00e+00	1.00e-05	1.00e+00	
sucrose.txt                   	12	22	11	0	 342.3	 261.5	9.43e-02	6.91e-02	1.09e-01	1.00e+00	1.00e-05	1.00e+00	
C14tetranitrate.txt           	14	26	12	4	 442.4	 430.0	7.15e-02	4.20e-02	1.00e-06	9.88e-01	1.00e+00	2.90e-02	
threitol.txt                  	4	10	4	0	 122.1	 100.0	1.93e-01	1.81e-01	2.11e-01	1.00e+00	1.00e-05	1.00e+00	
C12dihydroxynitrate.txt       	12	25	5	1	 263.3	 254.2	9.60e-02	7.11e-02	7.99e-03	9.96e-01	9.94e-01	9.16e-01	
C14dihydroxynitrate.txt       	14	29	5	1	 291.4	 287.5	8.89e-02	6.29e-02	2.68e-04	9.99e-01	9.99e-01	8.60e-01	
C14trihydroxynitrate.txt      	14	29	6	1	 307.4	 273.1	9.17e-02	6.62e-02	5.93e-02	1.00e+00	1.00e-05	1.00e+00	
C15dihydroxynitrate.txt       	15	31	5	1	 305.4	 304.2	8.60e-02	5.94e-02	5.29e-05	1.00e+00	9.99e-01	8.37e-01	
azelaic acid.txt              	9	16	4	0	 188.2	 175.0	1.24e-01	1.03e-01	1.17e-02	9.91e-01	9.87e-01	6.95e-01	
C11dihydroxynitrate.txt       	11	23	5	1	 249.3	 237.5	1.00e-01	7.61e-02	2.82e-02	9.92e-01	9.76e-01	9.63e-01	
glutaric acid.txt             	5	8	4	0	 132.1	 108.3	1.81e-01	1.67e-01	1.66e-01	1.00e+00	1.00e-05	1.00e+00	
ketoglutaric acid.txt         	5	6	5	0	 146.1	 108.3	1.81e-01	1.67e-01	1.66e-01	1.00e+00	1.00e-05	1.00e+00	
succinic acid.txt             	4	6	4	0	 118.1	  91.7	2.08e-01	1.97e-01	1.98e-01	1.00e+00	1.00e-05	1.00e+00	
maleic acid.txt               	4	4	4	0	 116.1	  83.3	2.26e-01	2.17e-01	2.18e-01	1.00e+00	1.00e-05	1.00e+00	
