ACCESSION: MSBNK-LCSB-LU115656
RECORD_TITLE: 3-Trifluoromethyl-4-nitrophenol; LC-ESI-QFT; MS2; CE: 90; 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_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4347
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4344
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 90
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$CHROMATOGRAPHY: RETENTION_TIME 16.576 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 206.007
MS$FOCUSED_ION: PRECURSOR_M/Z 206.0071
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 171129811.0215
MS$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$SPLASH: splash10-01t9-5900000000-788e01b7a6f001a6cb27
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -1.42
52.0192 C3H2N- 1 52.0193 -0.88
60.0005 C5- 1 60.0005 -0.26
63.9955 C4O- 1 63.9955 -0.08
64.0192 C4H2N- 1 64.0193 -1.01
65.0033 C4HO- 1 65.0033 0.04
65.9986 C3NO- 1 65.9985 0.54
66.999 C4F- 1 66.999 0.44
68.9959 CF3- 1 68.9958 1.37
68.9982 C3HO2- 1 68.9982 0.11
70.0097 C3HFN- 1 70.0099 -1.46
70.9939 C3FO- 1 70.9939 0.54
72.0006 C6- 1 72.0005 0.15
74.0037 C5N- 2 74.0036 0.82
75.0054 C3HF2- 2 75.0052 3.25
75.9953 C5O- 1 75.9955 -2.13
77.9923 C2F2O- 1 77.9923 -0.22
79.9905 C4O2- 2 79.9904 2.06
80.0068 C5HF- 2 80.0068 0.39
82.006 C4H2O2- 2 82.006 -0.42
82.9939 C4FO- 2 82.9939 -0.17
84.0017 C4HFO- 3 84.0017 -0.37
85.9974 C4F2- 2 85.9974 0.57
86.9888 C3FO2- 2 86.9888 -0.01
87.0052 C4HF2- 2 87.0052 0.29
87.9955 C6O- 2 87.9955 0.48
89.0033 C6HO- 2 89.0033 0.12
89.9983 C5NO- 2 89.9985 -2.3
91.0001 C3HF2O- 3 91.0001 -0.29
92.0069 C6HF- 2 92.0068 1.44
92.9956 C3F3- 1 92.9958 -1.83
94.006 C5H2O2- 2 94.006 -0.18
94.9939 C5FO- 2 94.9939 0.33
95.0139 C5H3O2- 1 95.0139 1
96.0016 C5HFO- 2 96.0017 -0.56
98.0007 C4H2O3- 1 98.0009 -2
99.0052 C5HF2- 2 99.0052 0.35
99.9966 C4HFO2- 3 99.9966 -0.31
100.0131 C5H2F2- 2 100.013 0.96
101.9923 C4F2O- 2 101.9923 -0.18
103.0002 C4HF2O- 3 103.0001 0.87
103.9903 C6O2- 2 103.9904 -1.1
106.0061 C6H2O2- 2 106.006 0.38
108.0017 C6HFO- 2 108.0017 0.46
108.9907 C3F3O- 1 108.9907 0.13
109.0095 C6H2FO- 2 109.0095 -0.35
110.9886 C5FO2- 2 110.9888 -1.3
111.0052 C6HF2- 2 111.0052 -0.02
112.013 C6H2F2- 2 112.013 -0.12
115.0002 C5HF2O- 2 115.0001 1.06
116.9958 C5F3- 1 116.9958 0.7
120.0017 C4H2F2O2- 2 120.0028 -9.3
123.0088 C6H3O3- 1 123.0088 0.21
123.9966 C6HFO2- 2 123.9966 0.04
126.0124 C6H3FO2- 1 126.0123 0.82
127.0001 C6HF2O- 2 127.0001 -0.2
128.008 C6H2F2O- 2 128.0079 0.43
130.9951 C5HF2O2- 2 130.995 0.91
131.011 C6H2F3- 1 131.0114 -3.13
137.9933 C4HF3O2- 2 137.9934 -1.03
140.008 C7H2F2O- 2 140.0079 0.55
142.995 C6HF2O2- 2 142.995 -0.09
144.0027 C6H2F2O2- 2 144.0028 -0.92
145.9822 C5F2O3- 1 145.9821 0.86
148.0143 C6H3F3O- 1 148.0141 0.71
151.9916 C7HFO3- 1 151.9915 0.38
156.0027 C7H2F2O2- 2 156.0028 -0.85
159.0064 C7H2F3O- 1 159.0063 0.73
160.0142 C7H3F3O- 1 160.0141 0.27
163.0013 C6H2F3O2- 1 163.0012 0.37
171.9977 C7H2F2O3- 1 171.9977 -0.47
176.0091 C7H3F3O2- 1 176.0091 0.29
190.9961 C7H2F3O3- 1 190.9962 -0.25
206.0073 C7H3F3NO3- 1 206.0071 1.02
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
50.0036 422321.2 184
52.0192 36048.5 15
60.0005 259869.9 113
63.9955 286066 125
64.0192 26372 11
65.0033 162705 71
65.9986 389458.7 170
66.999 74070.5 32
68.9959 34405.5 15
68.9982 31400.2 13
70.0097 22976.5 10
70.9939 303400.4 132
72.0006 97352.1 42
74.0037 460177.8 201
75.0054 20878 9
75.9953 29296.1 12
77.9923 18402.4 8
79.9905 87342.5 38
80.0068 751831.5 329
82.006 27050.7 11
82.9939 23717.2 10
84.0017 146816.5 64
85.9974 131423.8 57
86.9888 44243.9 19
87.0052 191934 84
87.9955 855784.1 374
89.0033 290934.3 127
89.9983 35776.4 15
91.0001 75699.1 33
92.0069 83896.1 36
92.9956 37064.9 16
94.006 40316.4 17
94.9939 78716.5 34
95.0139 91425.4 40
96.0016 50835.4 22
98.0007 20130.3 8
99.0052 54356.1 23
99.9966 22157.6 9
100.0131 55739.3 24
101.9923 58452.7 25
103.0002 134462.8 58
103.9903 42634.4 18
106.0061 41068.6 17
108.0017 1370494.6 600
108.9907 86514.6 37
109.0095 104765.5 45
110.9886 115880.5 50
111.0052 195472.6 85
112.013 520882.4 228
115.0002 101981.6 44
116.9958 77681.7 34
120.0017 895417.7 392
123.0088 51796.7 22
123.9966 190132.7 83
126.0124 153751.8 67
127.0001 133855 58
128.008 954372.8 417
130.9951 27202.6 11
131.011 25471.4 11
137.9933 62647.3 27
140.008 480429.9 210
142.995 34111.8 14
144.0027 208299.5 91
145.9822 28300.2 12
148.0143 57702.7 25
151.9916 32196.8 14
156.0027 115814 50
159.0064 36939.3 16
160.0142 1130958.5 495
163.0013 405996.9 177
171.9977 24261.8 10
176.0091 2281698 999
190.9961 41393.6 18
206.0073 49219.9 21
//
