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: 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: 2,6-DICHLOROPHENOL
SYNONYM: 2,6-DICHLOROPHENOL
DB#: JP000005
INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N
MW: 161.963920108
FORMULA: C6H4Cl2O
PRECURSORMZ: 0
ACCESSION: JP000005
AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
INSTRUMENT: VARIAN MAT-44
SMILES: Clc(c1)c(O)c(Cl)cc1
INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
SMILES_2: [H]OC=1C(Cl)=C([H])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: 1495210335848
MOLECULAR_FORMULA: C6H4Cl2O
TOTAL_EXACT_MASS: 161.963920108
NUM PEAKS: 33
53.0	7.25
60.0	3.0
61.0	8.88
62.0	17.84
63.0	70.92
64.0	8.02
65.0	2.01
72.0	5.48
73.0	12.35
74.0	4.63
75.0	4.81
81.0	6.73
82.0	4.37
83.0	2.09
91.0	3.83
97.0	7.27
98.0	34.04
99.0	15.04
100.0	13.17
101.0	4.37
107.0	2.61
125.0	2.01
126.0	33.42
127.0	3.34
128.0	11.41
133.0	3.34
135.0	2.17
161.0	2.35
162.0	99.99
163.0	8.23
164.0	63.43
165.0	4.35
166.0	9.91

NAME: 2,4-DICHLOROPHENOL
SYNONYM: 2,4-DICHLOROPHENOL
DB#: JP000007
INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
MW: 161.963920108
FORMULA: C6H4Cl2O
PRECURSORMZ: 0
ACCESSION: JP000007
AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
INSTRUMENT: VARIAN MAT-44
SMILES: Oc(c1)c(Cl)cc(Cl)c1
INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
SMILES_2: [H]OC1=C([H])C([H])=C(Cl)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: 1495210335864
MOLECULAR_FORMULA: C6H4Cl2O
TOTAL_EXACT_MASS: 161.963920108
NUM PEAKS: 37
51.0	3.07
53.0	12.34
60.0	6.21
61.0	19.31
62.0	35.08
63.0	99.99
64.0	10.24
66.0	2.25
71.0	3.05
72.0	10.59
73.0	19.52
74.0	8.59
75.0	6.44
81.0	6.82
82.0	4.45
83.0	2.77
84.0	2.03
91.0	2.34
96.0	3.78
97.0	31.79
98.0	38.03
99.0	21.59
100.0	13.06
101.0	4.67
125.0	4.82
126.0	20.32
127.0	3.76
128.0	7.38
133.0	4.02
134.0	2.72
135.0	2.64
161.0	19.22
162.0	94.19
163.0	15.34
164.0	55.32
165.0	5.54
166.0	9.19

NAME: 2,4,5-TRICHLOROPHENOL
SYNONYM: 2,4,5-TRICHLOROPHENOL
DB#: JP000009
INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N
MW: 195.924947756
FORMULA: C6H3Cl3O
PRECURSORMZ: 0
ACCESSION: JP000009
AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
INSTRUMENT: VARIAN MAT-44
SMILES: Oc(c1)c(Cl)cc(Cl)c(Cl)1
INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
SMILES_2: [H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl
EXACT_MASS: 195.92495
INSTRUMENT_TYPE: EI-B
MS_LEVEL: MS1
IONIZATION_ENERGY: 70 eV
ION_TYPE: [M]+*
IONIZATION_MODE: positive
LAST_AUTO-CURATION: 1495210336033
MOLECULAR_FORMULA: C6H3Cl3O
TOTAL_EXACT_MASS: 195.924947756
NUM PEAKS: 65
51.0	2.58
53.0	14.73
59.0	2.03
60.0	12.75
61.0	30.62
62.0	36.79
63.0	19.11
64.0	2.15
65.0	5.23
66.0	13.42
67.0	7.46
69.0	2.46
71.0	6.55
72.0	13.85
73.0	16.02
74.0	7.55
75.0	4.47
79.0	2.34
80.0	8.06
81.0	5.21
82.0	3.22
83.0	7.1
84.0	6.05
85.0	6.38
86.0	2.53
87.0	3.44
89.0	1.93
95.0	3.8
96.0	33.63
97.0	67.27
98.0	25.02
99.0	31.7
100.0	5.86
106.0	2.03
107.0	8.66
108.0	3.94
109.0	6.55
131.0	12.51
132.0	48.06
133.0	32.0
134.0	33.42
135.0	18.37
136.0	6.55
137.0	2.96
149.0	6.48
151.0	3.39
160.0	10.69
161.0	4.76
162.0	10.76
163.0	3.58
164.0	3.61
167.0	4.06
169.0	3.89
177.0	4.76
179.0	2.94
192.0	6.69
194.0	4.64
195.0	6.79
196.0	99.99
197.0	11.45
198.0	92.58
199.0	7.82
200.0	29.54
201.0	2.08
202.0	3.15