NAME: 3-(4-Aminophenyl)-3-cyclohexylpiperidine-2,6-dione
SCANNUMBER: -1
RETENTIONTIME: 0
RETENTIONINDEX: 0
PRECURSORMZ: 286
PRECURSORTYPE: [M]+.
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C17H22N2O2
INCHIKEY: 
INCHI: InChI=1S/C17H22N2O2/c18-14-8-6-13(7-9-14)17(12-4-2-1-3-5-12)11-10-15(20)19-16(17)21/h6-9,12H,1-5,10-11,18H2,(H,19,20,21)
SMILES: Nc1ccc(cc1)C2(CCC(=O)NC2=O)C3CCCCC3
AUTHORS: 
COLLISIONENERGY: 40
INSTRUMENT: 
INSTRUMENTTYPE: 
IONIZATION: 
LICENSE: 
COMMENT: 
Num Peaks: 72
27	14.99
29	15.99	"Theoretical m/z 29.002191, Mass diff 0.002 (75.56 ppm), SMILES O=C, Annotation [CH2O-H]+, Rule of HR True"
39	34.97
41	93.92	"Theoretical m/z 41.002191, Mass diff 0.002 (53.44 ppm), SMILES O=CC, Annotation [C2H4O-3H]+, Rule of HR True"
42	14.99
51	14.99
52	10.99
53	23.98	"Theoretical m/z 53.00274, Mass diff 0.002 (0 ppm), Formula C3HO"
54	34.97	"Theoretical m/z 53.997989, Mass diff -0.003 (0 ppm), Formula C2NO"
55	128.88
63	9.99
65	39.96	"Theoretical m/z 65.00274, Mass diff 0.002 (0 ppm), Formula C4HO"
66	16.98
67	33.97
77	55.95	"Theoretical m/z 77.00274, Mass diff 0.002 (0 ppm), Formula C5HO"
78	19.98
79	29.97
81	12.99	"Theoretical m/z 80.997654, Mass diff -0.003 (0 ppm), Formula C4HO2"
82	25.98	"Theoretical m/z 81.992903, Mass diff -0.008 (0 ppm), Formula C3NO2"
83	17.98
89	18.98	"Theoretical m/z 89.00274, Mass diff 0.002 (0 ppm), Formula C6HO"
90	12.99
91	53.95
92	17.98
93	58.95	"Theoretical m/z 92.997654, Mass diff -0.003 (0 ppm), Formula C5HO2"
94	48.96
102	10.99	"Theoretical m/z 101.997989, Mass diff -0.003 (0 ppm), Formula C6NO"
103	30.97
104	43.96
105	27.97
106	77.93	"Theoretical m/z 105.992903, Mass diff -0.008 (0 ppm), Formula C5NO2"
107	17.98
115	77.93
116	27.97
117	117.89	"Theoretical m/z 116.997654, Mass diff -0.003 (0 ppm), Formula C7HO2"
118	180.84	"Theoretical m/z 117.992903, Mass diff -0.008 (0 ppm), Formula C6NO2"
119	63.94
120	26.98
127	15.99
128	18.98
129	11.99
130	155.86	"Theoretical m/z 129.992903, Mass diff -0.008 (0 ppm), Formula C7NO2"
131	77.93
132	326.71	"Theoretical m/z 132, Mass diff -0.001 (0 ppm), Formula C11"
133	82.93
134	17.98
135	14.99
143	41.96
144	45.96	"Theoretical m/z 144, Mass diff -0.001 (0 ppm), Formula C12"
145	18.98
146	16.98
147	29.97
148	25.98
156	20.98	"Theoretical m/z 156.008, Mass diff 0.008 (51.28 ppm), SMILES O=CNC(=O)CC=1C=CC=CC=1, Annotation [C9H9NO2-7H]+, Rule of HR True"
157	16.98
158	25.98	"Theoretical m/z 158.003074, Mass diff 0.003 (0 ppm), Formula C12N"
159	56.95
160	24.98
161	22.98
162	84.92	"Theoretical m/z 161.997989, Mass diff -0.003 (0 ppm), Formula C11NO"
163	56.95
174	11.99	"Theoretical m/z 173.997989, Mass diff -0.003 (0 ppm), Formula C12NO"
175	386.65
176	101.91
177	9.99
186	17.98	"Theoretical m/z 185.997989, Mass diff -0.003 (0 ppm), Formula C13NO"
202	17.98	"Theoretical m/z 201.992903, Mass diff -0.008 (0 ppm), Formula C13NO2"
203	999
204	803.28
205	97.91
286	168.85
287	32.97

NAME: 1-(5-Chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)-2-propen-1-one
SCANNUMBER: -1
RETENTIONTIME: 0
RETENTIONINDEX: 0
PRECURSORMZ: 292
PRECURSORTYPE: [M]+.
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C15H10Cl2O2
INCHIKEY: 
INCHI: InChI=1S/C15H10Cl2O2/c16-11-4-1-10(2-5-11)3-7-14(18)13-9-12(17)6-8-15(13)19/h1-9,19H/b7-3+
SMILES: Oc1ccc(Cl)cc1C(=O)\C=C\c2ccc(Cl)cc2
AUTHORS: 
COLLISIONENERGY: 40
INSTRUMENT: 
INSTRUMENTTYPE: 
IONIZATION: 
LICENSE: 
COMMENT: 
Num Peaks: 73
38	10.99
39	25.98
50	56.95
51	88.92	"Theoretical m/z 51.000153, Mass diff 0 (0 ppm), Formula CH4Cl"
52	15.99
53	26.98	"Theoretical m/z 53.002191, Mass diff 0.002 (41.34 ppm), SMILES O=CC=C, Annotation [C3H4O-3H]+, Rule of HR True"
61	19.98	"Theoretical m/z 61.007825, Mass diff 0.007 (0 ppm), Formula C5H"
62	69.94
63	320.71	"Theoretical m/z 63.000153, Mass diff 0 (0 ppm), Formula C2H4Cl"
64	21.98
72	10.99	"Theoretical m/z 71.999453, Mass diff 0.001 (7.6 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-6H]+, Rule of HR False"
73	35.97	"Theoretical m/z 73.007278, Mass diff 0.007 (99.69 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-5H]+, Rule of HR True"
74	50.95
75	128.88	"Theoretical m/z 75.000153, Mass diff 0 (0 ppm), Formula C3H4Cl"
76	40.96
77	150.86	"Theoretical m/z 77.00274, Mass diff 0.002 (0 ppm), Formula C5HO"
78	13.99
82	12.99
85	10.99	"Theoretical m/z 85.007825, Mass diff 0.007 (0 ppm), Formula C7H"
86	10.99
87	13.99	"Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
89	44.96	"Theoretical m/z 89.00274, Mass diff 0.002 (0 ppm), Formula C6HO"
90	11.99
91	22.98	"Theoretical m/z 90.995067, Mass diff -0.005 (0 ppm), Formula C3H4ClO"
97	22.98	"Theoretical m/z 97.005632, Mass diff 0.005 (0 ppm), Formula C2H6ClO2"
98	131.88
99	62.94
100	48.96
101	136.88	"Theoretical m/z 101.002189, Mass diff 0.002 (21.67 ppm), SMILES O=CC=1C=CC=CC=1, Annotation [C7H6O-5H]+, Rule of HR True"
102	150.86
103	276.75	"Theoretical m/z 102.995067, Mass diff -0.005 (0 ppm), Formula C4H4ClO"
104	23.98
110	11.99
111	32.97	"Theoretical m/z 110.999607, Mass diff 0 (3.54 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
112	38.96	"Theoretical m/z 112.007432, Mass diff 0.007 (66.36 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl]+, Rule of HR False"
113	14.99
114	16.98
125	63.94	"Theoretical m/z 125.00274, Mass diff 0.002 (0 ppm), Formula C9HO"
126	404.64
127	66.94
128	133.88
129	16.98
136	16.98	"Theoretical m/z 136.007422, Mass diff 0.007 (54.57 ppm), SMILES C=CC=1C=CC(=CC=1)Cl, Annotation [C8H7Cl-2H]+, Rule of HR False"
137	67.94	"Theoretical m/z 137.00274, Mass diff 0.002 (0 ppm), Formula C10HO"
138	578.48
139	91.92
140	187.83
141	20.98
152	13.99
154	999
155	133.88
156	320.71	"Theoretical m/z 155.997254, Mass diff 0.003 (17.6 ppm), SMILES O=CC=1C=C(C=CC=1(O))Cl, Annotation [C7H5ClO2]+, Rule of HR False"
157	42.96
163	10.99	"Theoretical m/z 162.994516, Mass diff 0.005 (33.65 ppm), SMILES O=C(C=C)C1=CC=CC(=C1)Cl, Annotation [C9H7ClO-3H]+, Rule of HR True"
165	67.94	"Theoretical m/z 164.997654, Mass diff -0.003 (0 ppm), Formula C11HO2"
166	15.99
167	12.99
176	9.99
180	54.95	"Theoretical m/z 179.99726, Mass diff 0.003 (15.22 ppm), SMILES O=C(C=C)C=1C=C(C=CC=1(O))Cl, Annotation [C9H7ClO2-2H]+, Rule of HR False"
181	204.82	"Theoretical m/z 181.005085, Mass diff 0.005 (28.09 ppm), SMILES O=C(C=C)C=1C=C(C=CC=1(O))Cl, Annotation [C9H7ClO2-H]+, Rule of HR True"
182	37.97
183	66.94	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
194	9.99
257	54.95	"Theoretical m/z 256.992481, Mass diff -0.008 (0 ppm), Formula C15H7Cl2"
259	17.98	"Theoretical m/z 259.008131, Mass diff 0.008 (0 ppm), Formula C15H9Cl2"
275	27.97	"Theoretical m/z 275.002491, Mass diff 0.002 (9.06 ppm), SMILES O=C(C=CC=1C=CC(=CC=1)Cl)C2=CC=CC(=C2)Cl, Annotation [C15H10Cl2O-H]+, Rule of HR True"
277	17.98
291	153.86	"Theoretical m/z 290.99796, Mass diff -0.003 (0 ppm), Formula C15H9Cl2O2"
292	260.76	"Theoretical m/z 292.00525, Mass diff 0.005 (17.98 ppm), SMILES O=C(C=CC=1C=CC(=CC=1)Cl)C=2C=C(C=CC=2(O))Cl, Annotation [C15H10Cl2O2]+, Rule of HR False"
293	135.88
294	165.85
295	41.96
296	29.97

NAME: 3-Benzoylbenzo[f]coumarin
SCANNUMBER: -1
RETENTIONTIME: 0
RETENTIONINDEX: 0
PRECURSORMZ: 300
PRECURSORTYPE: [M]+.
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C20H12O3
INCHIKEY: 
INCHI: InChI=1S/C20H12O3/c21-19(14-7-2-1-3-8-14)17-12-16-15-9-5-4-6-13(15)10-11-18(16)23-20(17)22/h1-12H
SMILES: O=C1Oc2ccc3ccccc3c2C=C1C(=O)c4ccccc4
AUTHORS: 
COLLISIONENERGY: 40
INSTRUMENT: 
INSTRUMENTTYPE: 
IONIZATION: 
LICENSE: 
COMMENT: 
Num Peaks: 62
39	18.98
50	44.96
51	202.82	"Theoretical m/z 51.008219, Mass diff 0.008 (0 ppm), Formula H3O3"
52	12.99
62	26.98
63	80.93	"Theoretical m/z 63.008219, Mass diff 0.008 (0 ppm), Formula CH3O3"
65	15.99
74	28.97
75	32.97	"Theoretical m/z 75.008219, Mass diff 0.008 (0 ppm), Formula C2H3O3"
76	32.97	"Theoretical m/z 75.994915, Mass diff -0.006 (0 ppm), Formula C5O"
77	986.11	"Theoretical m/z 77.00274, Mass diff 0.002 (0 ppm), Formula C5HO"
78	67.94
86	32.97
87	47.96	"Theoretical m/z 87.007668, Mass diff 0.008 (88.14 ppm), SMILES O=CCC(=O)O, Annotation [C3H3O3]+, Rule of HR False"
88	23.98
89	62.94	"Theoretical m/z 89.00274, Mass diff 0.002 (0 ppm), Formula C6HO"
94	13.99
98	12.99
99	12.99	"Theoretical m/z 99.007674, Mass diff 0.008 (77.51 ppm), SMILES O=CC(C(=O)O)C, Annotation [C4H5O3-2H]+, Rule of HR False"
105	999	"Theoretical m/z 104.997654, Mass diff -0.003 (0 ppm), Formula C6HO2"
106	76.93
107	9.99
110	10.99
111	13.99	"Theoretical m/z 111.008219, Mass diff 0.008 (0 ppm), Formula C5H3O3"
112	11.99
113	68.94	"Theoretical m/z 113.00274, Mass diff 0.002 (0 ppm), Formula C8HO"
114	11.99
122	14.99	"Theoretical m/z 122.000394, Mass diff 0 (0 ppm), Formula C6H2O3"
126	9.99
137	54.95	"Theoretical m/z 137.00274, Mass diff 0.002 (0 ppm), Formula C10HO"
138	69.94
139	764.31
140	89.92
150	68.94
151	24.98
157	17.98	"Theoretical m/z 157.007825, Mass diff 0.007 (0 ppm), Formula C13H"
187	10.99
189	10.99	"Theoretical m/z 188.997654, Mass diff -0.003 (0 ppm), Formula C13HO2"
195	198.82	"Theoretical m/z 195.008219, Mass diff 0.008 (0 ppm), Formula C12H3O3"
196	27.97
213	32.97	"Theoretical m/z 212.997654, Mass diff -0.003 (0 ppm), Formula C15HO2"
215	53.95
216	13.99
223	199.82
224	32.97
226	10.99
228	15.99	"Theoretical m/z 228, Mass diff -0.001 (0 ppm), Formula C19"
243	23.98	"Theoretical m/z 243.008219, Mass diff 0.008 (0 ppm), Formula C16H3O3"
244	90.92	"Theoretical m/z 243.994915, Mass diff -0.006 (0 ppm), Formula C19O"
245	15.99
254	11.99
255	49.95	"Theoretical m/z 255.008219, Mass diff 0.008 (0 ppm), Formula C17H3O3"
256	24.98
271	407.63
272	228.79
273	38.96
282	20.98
283	34.97
299	108.9
300	684.38
301	147.87
302	18.98