NAME: 1-NITROPYRENE
SYNONYM: 1-NITROPYRENE
DB#: JP000001
INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N
MW: 247.063328528
FORMULA: C16H9NO2
PRECURSORMZ: 0
ACCESSION: JP000001
AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
INSTRUMENT: VARIAN MAT-44
SMILES: [O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1
INCHI: InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
SMILES_2: [H]C=1C([H])=C2C([H])=C([H])C3=C([H])C([H])=C(C=4C([H])=C([H])C(C1[H])=C2C34)N(=O)=O
EXACT_MASS: 247.06333
INSTRUMENT_TYPE: EI-B
MS_LEVEL: MS1
IONIZATION_ENERGY: 70 eV
ION_TYPE: [M]+*
IONIZATION_MODE: positive
LAST_AUTO-CURATION: 1495210335755
MOLECULAR_FORMULA: C16H9NO2
TOTAL_EXACT_MASS: 247.063328528
NUM PEAKS: 75
51.0	2.66
55.0	8.0
57.0	7.33
58.0	1.33
59.0	1.33
60.0	14.0
61.0	1.33
62.0	3.33
63.0	3.33
66.0	1.33
68.0	8.66
70.0	2.0
72.0	5.33
73.0	7.33
74.0	3.33
75.0	2.66
76.0	2.0
78.0	1.33
80.0	4.0
81.0	2.0
82.0	1.33
83.0	3.33
86.0	12.66
87.0	8.66
92.0	2.0
93.0	10.0
94.0	6.0
98.0	14.66
99.0	83.33
100.0	60.66
104.0	4.0
107.0	1.33
108.0	1.33
110.0	3.33
112.0	1.33
113.0	1.33
115.0	1.33
116.0	1.33
120.0	1.33
122.0	4.0
123.0	2.66
124.0	2.66
125.0	2.0
126.0	1.33
134.0	1.33
135.0	2.0
137.0	1.33
147.0	1.33
149.0	2.0
150.0	4.66
151.0	3.33
159.0	2.0
162.0	2.0
163.0	2.66
173.0	2.0
174.0	8.66
175.0	4.66
177.0	2.0
187.0	5.33
188.0	4.66
189.0	56.66
190.0	12.0
191.0	16.66
198.0	10.66
199.0	9.33
200.0	72.66
201.0	99.99
202.0	16.0
203.0	1.33
207.0	1.33
214.0	1.33
217.0	25.33
218.0	5.33
247.0	52.66
248.0	10.16

NAME: 2,4-DINITROPHENOL
SYNONYM: 2,4-DINITROPHENOL
DB#: JP000002
INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N
MW: 184.01202122799998
FORMULA: C6H4N2O5
PRECURSORMZ: 0
ACCESSION: JP000002
AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
INSTRUMENT: VARIAN MAT-44
SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1
INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
SMILES_2: [H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O
EXACT_MASS: 184.01202
INSTRUMENT_TYPE: EI-B
MS_LEVEL: MS1
IONIZATION_ENERGY: 70 eV
ION_TYPE: [M]+*
IONIZATION_MODE: positive
LAST_AUTO-CURATION: 1495210335764
MOLECULAR_FORMULA: C6H4N2O5
TOTAL_EXACT_MASS: 184.01202122799998
NUM PEAKS: 64
51.0	27.22
52.0	19.9
53.0	61.8
54.0	6.76
55.0	13.95
56.0	3.86
57.0	11.52
60.0	6.43
61.0	13.38
62.0	36.19
63.0	61.37
64.0	26.2
65.0	6.74
66.0	5.1
67.0	7.43
68.0	10.32
69.0	29.16
70.0	5.53
71.0	6.11
73.0	4.14
74.0	3.92
75.0	3.49
76.0	4.33
77.0	6.21
78.0	5.1
79.0	35.07
80.0	9.85
81.0	16.0
82.0	5.37
83.0	6.13
84.0	2.96
85.0	3.0
90.0	12.01
91.0	53.25
92.0	28.32
93.0	18.25
94.0	3.51
95.0	6.41
96.0	5.43
97.0	5.12
98.0	2.43
105.0	3.76
106.0	6.35
107.0	38.97
108.0	7.11
109.0	3.98
111.0	2.63
120.0	2.12
121.0	4.45
122.0	4.0
123.0	3.14
126.0	2.12
136.0	2.77
137.0	3.14
138.0	3.55
149.0	4.12
153.0	4.02
154.0	39.3
155.0	3.16
168.0	3.29
183.0	3.26
184.0	99.99
185.0	8.17
186.0	1.34

NAME: 3,4-DICHLOROPHENOL
SYNONYM: 3,4-DICHLOROPHENOL
DB#: JP000003
INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N
MW: 161.963920108
FORMULA: C6H4Cl2O
PRECURSORMZ: 0
ACCESSION: JP000003
AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
INSTRUMENT: VARIAN MAT-44
SMILES: Oc(c1)cc(Cl)c(Cl)c1
INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H]
EXACT_MASS: 161.96392
INSTRUMENT_TYPE: EI-B
MS_LEVEL: MS1
IONIZATION_ENERGY: 70 eV
ION_TYPE: [M]+*
IONIZATION_MODE: positive
LAST_AUTO-CURATION: 1495210335820
MOLECULAR_FORMULA: C6H4Cl2O
TOTAL_EXACT_MASS: 161.963920108
NUM PEAKS: 36
51.0	2.25
53.0	6.4
60.0	4.13
61.0	9.78
62.0	20.36
63.0	32.41
64.0	5.58
71.0	2.16
72.0	8.31
73.0	13.57
74.0	6.23
75.0	5.23
81.0	8.28
82.0	5.27
83.0	2.81
91.0	2.06
97.0	6.25
98.0	25.55
99.0	33.74
100.0	9.84
101.0	12.32
107.0	2.31
109.0	2.08
126.0	7.67
127.0	3.67
128.0	2.81
133.0	5.09
134.0	7.44
135.0	3.61
136.0	4.75
161.0	3.6
162.0	99.99
163.0	8.7
164.0	62.28
165.0	4.54
166.0	9.78

NAME: 2,5-DICHLOROPHENOL
SYNONYM: 2,5-DICHLOROPHENOL
DB#: JP000004
INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N
MW: 161.963920108
FORMULA: C6H4Cl2O
PRECURSORMZ: 0
ACCESSION: JP000004
AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
INSTRUMENT: VARIAN MAT-44
SMILES: Oc(c1)c(Cl)ccc(Cl)1
INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
SMILES_2: [H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl
EXACT_MASS: 161.96392
INSTRUMENT_TYPE: EI-B
MS_LEVEL: MS1
IONIZATION_ENERGY: 70 eV
ION_TYPE: [M]+*
IONIZATION_MODE: positive
LAST_AUTO-CURATION: 1495210335825
MOLECULAR_FORMULA: C6H4Cl2O
TOTAL_EXACT_MASS: 161.963920108
NUM PEAKS: 44
51.0	5.05
52.0	2.29
53.0	22.87
59.0	3.69
60.0	16.58
61.0	33.26
62.0	62.1
63.0	99.99
64.0	11.61
65.0	2.73
66.0	4.11
71.0	2.98
72.0	12.03
73.0	32.28
74.0	12.69
75.0	11.42
81.0	6.65
82.0	4.64
83.0	3.82
84.0	3.02
85.0	2.81
87.0	2.86
89.0	2.17
90.0	2.05
91.0	6.28
96.0	3.57
97.0	15.64
98.0	39.0
99.0	33.72
100.0	13.84
101.0	10.87
126.0	9.01
127.0	3.11
128.0	3.25
133.0	6.28
134.0	4.28
135.0	4.21
136.0	2.59
161.0	11.74
162.0	89.04
163.0	12.37
164.0	52.89
165.0	4.62
166.0	8.78