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
27.0	14.99
29.002191	15.99	"Theoretical m/z 29.002191, Mass diff 0.002 (75.56 ppm), SMILES O=C, Annotation [CH2O-H]+, Rule of HR True"
39.0	34.97
41.002191	93.92	"Theoretical m/z 41.002191, Mass diff 0.002 (53.44 ppm), SMILES O=CC, Annotation [C2H4O-3H]+, Rule of HR True"
42.0	14.99
51.0	14.99
52.0	10.99
53.00274	23.98	"Theoretical m/z 53.00274, Mass diff 0.002 (0 ppm), Formula C3HO"
53.997989	34.97	"Theoretical m/z 53.997989, Mass diff -0.003 (0 ppm), Formula C2NO"
55.0	128.88
63.0	9.99
65.00274	39.96	"Theoretical m/z 65.00274, Mass diff 0.002 (0 ppm), Formula C4HO"
66.0	16.98
67.0	33.97
77.00274	55.95	"Theoretical m/z 77.00274, Mass diff 0.002 (0 ppm), Formula C5HO"
78.0	19.98
79.0	29.97
80.997654	12.99	"Theoretical m/z 80.997654, Mass diff -0.003 (0 ppm), Formula C4HO2"
81.992903	25.98	"Theoretical m/z 81.992903, Mass diff -0.008 (0 ppm), Formula C3NO2"
83.0	17.98
89.00274	18.98	"Theoretical m/z 89.00274, Mass diff 0.002 (0 ppm), Formula C6HO"
90.0	12.99
91.0	53.95
92.0	17.98
92.997654	58.95	"Theoretical m/z 92.997654, Mass diff -0.003 (0 ppm), Formula C5HO2"
94.0	48.96
101.997989	10.99	"Theoretical m/z 101.997989, Mass diff -0.003 (0 ppm), Formula C6NO"
103.0	30.97
104.0	43.96
105.0	27.97
105.992903	77.93	"Theoretical m/z 105.992903, Mass diff -0.008 (0 ppm), Formula C5NO2"
107.0	17.98
115.0	77.93
116.0	27.97
116.997654	117.89	"Theoretical m/z 116.997654, Mass diff -0.003 (0 ppm), Formula C7HO2"
117.992903	180.84	"Theoretical m/z 117.992903, Mass diff -0.008 (0 ppm), Formula C6NO2"
119.0	63.94
120.0	26.98
127.0	15.99
128.0	18.98
129.0	11.99
129.992903	155.86	"Theoretical m/z 129.992903, Mass diff -0.008 (0 ppm), Formula C7NO2"
131.0	77.93
132.0	326.71	"Theoretical m/z 132, Mass diff -0.001 (0 ppm), Formula C11"
133.0	82.93
134.0	17.98
135.0	14.99
143.0	41.96
144.0	45.96	"Theoretical m/z 144, Mass diff -0.001 (0 ppm), Formula C12"
145.0	18.98
146.0	16.98
147.0	29.97
148.0	25.98
156.008	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"
157.0	16.98
158.003074	25.98	"Theoretical m/z 158.003074, Mass diff 0.003 (0 ppm), Formula C12N"
159.0	56.95
160.0	24.98
161.0	22.98
161.997989	84.92	"Theoretical m/z 161.997989, Mass diff -0.003 (0 ppm), Formula C11NO"
163.0	56.95
173.997989	11.99	"Theoretical m/z 173.997989, Mass diff -0.003 (0 ppm), Formula C12NO"
175.0	386.65
176.0	101.91
177.0	9.99
185.997989	17.98	"Theoretical m/z 185.997989, Mass diff -0.003 (0 ppm), Formula C13NO"
201.992903	17.98	"Theoretical m/z 201.992903, Mass diff -0.008 (0 ppm), Formula C13NO2"
203.0	999.0
204.0	803.28
205.0	97.91
286.0	168.85
287.0	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
38.0	10.99
39.0	25.98
50.0	56.95
51.000153	88.92	"Theoretical m/z 51.000153, Mass diff 0 (0 ppm), Formula CH4Cl"
52.0	15.99
53.002191	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"
61.007825	19.98	"Theoretical m/z 61.007825, Mass diff 0.007 (0 ppm), Formula C5H"
62.0	69.94
63.000153	320.71	"Theoretical m/z 63.000153, Mass diff 0 (0 ppm), Formula C2H4Cl"
64.0	21.98
71.999453	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"
73.007278	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"
74.0	50.95
75.000153	128.88	"Theoretical m/z 75.000153, Mass diff 0 (0 ppm), Formula C3H4Cl"
76.0	40.96
77.00274	150.86	"Theoretical m/z 77.00274, Mass diff 0.002 (0 ppm), Formula C5HO"
78.0	13.99
82.0	12.99
85.007825	10.99	"Theoretical m/z 85.007825, Mass diff 0.007 (0 ppm), Formula C7H"
86.0	10.99
87.000153	13.99	"Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
89.00274	44.96	"Theoretical m/z 89.00274, Mass diff 0.002 (0 ppm), Formula C6HO"
90.0	11.99
90.995067	22.98	"Theoretical m/z 90.995067, Mass diff -0.005 (0 ppm), Formula C3H4ClO"
97.005632	22.98	"Theoretical m/z 97.005632, Mass diff 0.005 (0 ppm), Formula C2H6ClO2"
98.0	131.88
99.0	62.94
100.0	48.96
101.002189	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"
102.0	150.86
102.995067	276.75	"Theoretical m/z 102.995067, Mass diff -0.005 (0 ppm), Formula C4H4ClO"
104.0	23.98
110.0	11.99
110.999607	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"
112.007432	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"
113.0	14.99
114.0	16.98
125.00274	63.94	"Theoretical m/z 125.00274, Mass diff 0.002 (0 ppm), Formula C9HO"
126.0	404.64
127.0	66.94
128.0	133.88
129.0	16.98
136.007422	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"
137.00274	67.94	"Theoretical m/z 137.00274, Mass diff 0.002 (0 ppm), Formula C10HO"
138.0	578.48
139.0	91.92
140.0	187.83
141.0	20.98
152.0	13.99
154.0	999.0
155.0	133.88
155.997254	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"
157.0	42.96
162.994516	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"
164.997654	67.94	"Theoretical m/z 164.997654, Mass diff -0.003 (0 ppm), Formula C11HO2"
166.0	15.99
167.0	12.99
176.0	9.99
179.99726	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"
181.005085	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"
182.0	37.97
183.000153	66.94	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
194.0	9.99
256.992481	54.95	"Theoretical m/z 256.992481, Mass diff -0.008 (0 ppm), Formula C15H7Cl2"
259.008131	17.98	"Theoretical m/z 259.008131, Mass diff 0.008 (0 ppm), Formula C15H9Cl2"
275.002491	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"
277.0	17.98
290.99796	153.86	"Theoretical m/z 290.99796, Mass diff -0.003 (0 ppm), Formula C15H9Cl2O2"
292.00525	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"
293.0	135.88
294.0	165.85
295.0	41.96
296.0	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
39.0	18.98
50.0	44.96
51.008219	202.82	"Theoretical m/z 51.008219, Mass diff 0.008 (0 ppm), Formula H3O3"
52.0	12.99
62.0	26.98
63.008219	80.93	"Theoretical m/z 63.008219, Mass diff 0.008 (0 ppm), Formula CH3O3"
65.0	15.99
74.0	28.97
75.008219	32.97	"Theoretical m/z 75.008219, Mass diff 0.008 (0 ppm), Formula C2H3O3"
75.994915	32.97	"Theoretical m/z 75.994915, Mass diff -0.006 (0 ppm), Formula C5O"
77.00274	986.11	"Theoretical m/z 77.00274, Mass diff 0.002 (0 ppm), Formula C5HO"
78.0	67.94
86.0	32.97
87.007668	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"
88.0	23.98
89.00274	62.94	"Theoretical m/z 89.00274, Mass diff 0.002 (0 ppm), Formula C6HO"
94.0	13.99
98.0	12.99
99.007674	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"
104.997654	999.0	"Theoretical m/z 104.997654, Mass diff -0.003 (0 ppm), Formula C6HO2"
106.0	76.93
107.0	9.99
110.0	10.99
111.008219	13.99	"Theoretical m/z 111.008219, Mass diff 0.008 (0 ppm), Formula C5H3O3"
112.0	11.99
113.00274	68.94	"Theoretical m/z 113.00274, Mass diff 0.002 (0 ppm), Formula C8HO"
114.0	11.99
122.000394	14.99	"Theoretical m/z 122.000394, Mass diff 0 (0 ppm), Formula C6H2O3"
126.0	9.99
137.00274	54.95	"Theoretical m/z 137.00274, Mass diff 0.002 (0 ppm), Formula C10HO"
138.0	69.94
139.0	764.31
140.0	89.92
150.0	68.94
151.0	24.98
157.007825	17.98	"Theoretical m/z 157.007825, Mass diff 0.007 (0 ppm), Formula C13H"
187.0	10.99
188.997654	10.99	"Theoretical m/z 188.997654, Mass diff -0.003 (0 ppm), Formula C13HO2"
195.008219	198.82	"Theoretical m/z 195.008219, Mass diff 0.008 (0 ppm), Formula C12H3O3"
196.0	27.97
212.997654	32.97	"Theoretical m/z 212.997654, Mass diff -0.003 (0 ppm), Formula C15HO2"
215.0	53.95
216.0	13.99
223.0	199.82
224.0	32.97
226.0	10.99
228.0	15.99	"Theoretical m/z 228, Mass diff -0.001 (0 ppm), Formula C19"
243.008219	23.98	"Theoretical m/z 243.008219, Mass diff 0.008 (0 ppm), Formula C16H3O3"
243.994915	90.92	"Theoretical m/z 243.994915, Mass diff -0.006 (0 ppm), Formula C19O"
245.0	15.99
254.0	11.99
255.008219	49.95	"Theoretical m/z 255.008219, Mass diff 0.008 (0 ppm), Formula C17H3O3"
256.0	24.98
271.0	407.63
272.0	228.79
273.0	38.96
282.0	20.98
283.0	34.97
299.0	108.9
300.0	684.38
301.0	147.87
302.0	18.98