ACCESSION: MSBNK-LCSB-LU115655
RECORD_TITLE: 3-Trifluoromethyl-4-nitrophenol; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1156
COMMENT: DATASET 20200303_ENTACT_RP_MIX499
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3929
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3927
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 3-Trifluoromethyl-4-nitrophenol
CH$NAME: 4-nitro-3-(trifluoromethyl)phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H4F3NO3
CH$EXACT_MASS: 207.0143
CH$SMILES: OC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
CH$IUPAC: InChI=1S/C7H4F3NO3/c8-7(9,10)5-3-4(12)1-2-6(5)11(13)14/h1-3,12H
CH$LINK: CAS
88-30-2
CH$LINK: PUBCHEM
CID:6931
CH$LINK: INCHIKEY
ZEFMBAFMCSYJOO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
6665
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.517 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 206.0068
MS$FOCUSED_ION: PRECURSOR_M/Z 206.0071
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 142325014.5566
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-004i-2900000000-e58cf8af6e5109165cee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.68
52.0192 C3H2N- 1 52.0193 -1.4
62.0036 C4N- 1 62.0036 -0.85
63.9955 C4O- 1 63.9955 0.27
64.0194 C4H2N- 1 64.0193 1.49
65.0033 C4HO- 1 65.0033 0.16
65.9986 C3NO- 1 65.9985 0.55
66.999 C4F- 1 66.999 0.01
68.9958 CF3- 1 68.9958 0.19
68.9982 C3HO2- 1 68.9982 0.14
70.0099 C3HFN- 1 70.0099 0.87
70.9939 C3FO- 1 70.9939 0.81
74.0037 C5N- 2 74.0036 0.48
75.0052 C3HF2- 1 75.0052 -0.12
76.0193 C5H2N- 2 76.0193 0.98
77.9922 C2F2O- 1 77.9923 -0.94
79.9905 C4O2- 2 79.9904 1.03
80.0068 C5HF- 2 80.0068 0.61
82.0061 C4H2O2- 2 82.006 0.43
82.9939 C4FO- 2 82.9939 -0.18
84.0017 C4HFO- 3 84.0017 0.67
84.9971 C3FNO- 2 84.9969 1.68
86.9888 C3FO2- 2 86.9888 0.44
87.0052 C4HF2- 2 87.0052 0.39
87.9955 C6O- 2 87.9955 0.6
89.0033 C6HO- 2 89.0033 0.59
89.9985 C5NO- 2 89.9985 -0.83
91.0002 C3HF2O- 3 91.0001 1.4
92.0139 C5H2NO- 1 92.0142 -2.96
92.9957 C3F3- 1 92.9958 -1.11
92.9984 C5HO2- 2 92.9982 1.98
94.0061 C5H2O2- 2 94.006 0.44
94.0097 C5HFN- 2 94.0099 -1.93
94.9939 C5FO- 2 94.9939 0.46
95.0139 C5H3O2- 1 95.0139 0.73
96.0016 C5HFO- 2 96.0017 -0.54
98.0009 C4H2O3- 1 98.0009 -0.01
98.0176 C5H3FO- 1 98.0173 2.13
99.0051 C5HF2- 2 99.0052 -0.34
100.0132 C5H2F2- 2 100.013 1.76
101.9923 C4F2O- 2 101.9923 0.08
103.0001 C4HF2O- 3 103.0001 0.47
103.9905 C6O2- 2 103.9904 1.54
106.0061 C6H2O2- 2 106.006 0.91
108.0018 C6HFO- 2 108.0017 0.68
108.9907 C3F3O- 1 108.9907 0.23
109.0095 C6H2FO- 2 109.0095 -0.04
110.9888 C5FO2- 2 110.9888 -0.13
111.0052 C6HF2- 2 111.0052 -0.09
111.9965 C5HFO2- 2 111.9966 -1.38
112.0131 C6H2F2- 2 112.013 0.5
115.0002 C5HF2O- 2 115.0001 0.65
116.0079 C5H2F2O- 2 116.0079 -0.16
117.9872 C4F2O2- 2 117.9872 0.07
120.0017 C7HFO- 2 120.0017 0.46
120.0093 C6H2NO2- 2 120.0091 1.59
123.009 C6H3O3- 1 123.0088 1.67
123.9966 C6HFO2- 2 123.9966 0.14
126.0123 C6H3FO2- 1 126.0123 0.61
127.0001 C6HF2O- 2 127.0001 0.15
128.008 C6H2F2O- 2 128.0079 0.74
130.9949 C5HF2O2- 2 130.995 -0.68
135.9967 C7HFO2- 2 135.9966 0.66
137.9935 C4HF3O2- 2 137.9934 0.41
140.0081 C7H2F2O- 2 140.0079 1.13
142.9951 C6HF2O2- 2 142.995 0.65
144.0029 C6H2F2O2- 2 144.0028 0.68
145.9822 C5F2O3- 1 145.9821 0.5
148.0143 C6H3F3O- 1 148.0141 1
151.992 C7HFO3- 1 151.9915 3.07
156.003 C7H2F2O2- 2 156.0028 1.01
159.0064 C7H2F3O- 1 159.0063 0.39
160.0143 C7H3F3O- 1 160.0141 0.99
163.0014 C6H2F3O2- 1 163.0012 1.3
165.9884 C5HF3O3- 1 165.9883 0.58
171.9978 C7H2F2O3- 1 171.9977 0.05
176.0092 C7H3F3O2- 1 176.0091 0.93
190.9965 C7H2F3O3- 1 190.9962 1.84
206.0073 C7H3F3NO3- 1 206.0071 1.24
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
50.0035 262832.9 23
52.0192 62966.3 5
62.0036 43567.8 3
63.9955 439112.3 40
64.0194 43477.5 3
65.0033 157956.1 14
65.9986 461050.7 42
66.999 48370 4
68.9958 79115.2 7
68.9982 55739.4 5
70.0099 48615 4
70.9939 469918.5 42
74.0037 713534 65
75.0052 43991.4 4
76.0193 25424 2
77.9922 27293.8 2
79.9905 134934.6 12
80.0068 453865.5 41
82.0061 50454 4
82.9939 38422.7 3
84.0017 302054.9 27
84.9971 24161.2 2
86.9888 108670 9
87.0052 277469.6 25
87.9955 414024.9 37
89.0033 198716.4 18
89.9985 90420.6 8
91.0002 107469.1 9
92.0139 16611.3 1
92.9957 60618.4 5
92.9984 49517.5 4
94.0061 67921 6
94.0097 37220.2 3
94.9939 134718.2 12
95.0139 291019.1 26
96.0016 104966.2 9
98.0009 92990.6 8
98.0176 30804.5 2
99.0051 57177.4 5
100.0132 99305.4 9
101.9923 65105.7 5
103.0001 193715.4 17
103.9905 74051.1 6
106.0061 81916.5 7
108.0018 1575579.2 143
108.9907 189481.1 17
109.0095 175551.8 16
110.9888 221589 20
111.0052 80330.3 7
111.9965 44409.4 4
112.0131 331054.4 30
115.0002 109146 9
116.0079 41417.6 3
117.9872 16887.2 1
120.0017 444810.2 40
120.0093 42506 3
123.009 111547.6 10
123.9966 405340.8 36
126.0123 378533.4 34
127.0001 104866.5 9
128.008 2123496.8 193
130.9949 47815 4
135.9967 61592 5
137.9935 133022.6 12
140.0081 909183.3 82
142.9951 83046.8 7
144.0029 386089.2 35
145.9822 57206.4 5
148.0143 123846 11
151.992 56104 5
156.003 358158.5 32
159.0064 93276.2 8
160.0143 3844961.8 350
163.0014 1099873.6 100
165.9884 60221.5 5
171.9978 36366.1 3
176.0092 10950682 999
190.9965 77360.5 7
206.0073 1006515.6 91
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