ACCESSION: MSBNK-LCSB-LU115653
RECORD_TITLE: 3-Trifluoromethyl-4-nitrophenol; LC-ESI-QFT; MS2; CE: 45; 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 4345
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4342
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 161563249.957
MS$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$SPLASH: splash10-0a6r-0980000000-184bde62ddc84013bb41
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -1.19
52.0192 C3H2N- 1 52.0193 -0.88
63.9955 C4O- 1 63.9955 -0.02
64.0193 C4H2N- 1 64.0193 -0.05
65.0033 C4HO- 1 65.0033 0.51
65.9985 C3NO- 1 65.9985 -0.03
68.998 C3HO2- 1 68.9982 -2.88
70.9939 C3FO- 1 70.9939 -0.1
74.0036 C5N- 1 74.0036 -0.01
76.0193 C5H2N- 2 76.0193 0.5
82.01 C4HFN- 2 82.0099 1.52
84.0016 C4HFO- 3 84.0017 -0.55
86.9887 C3FO2- 2 86.9888 -0.63
89.9984 C5NO- 2 89.9985 -1.2
91.0002 C3HF2O- 3 91.0001 1.64
92.0143 C5H2NO- 2 92.0142 0.75
92.9954 C3F3- 1 92.9958 -4.21
92.9984 C5HO2- 2 92.9982 2.48
94.0099 C5HFN- 2 94.0099 0.63
94.994 C5FO- 2 94.9939 0.98
95.0139 C5H3O2- 1 95.0139 0.12
96.0017 C5HFO- 2 96.0017 0.15
98.0011 C4H2O3- 1 98.0009 1.58
101.9986 C6NO- 2 101.9985 0.16
103.9903 C6O2- 2 103.9904 -0.81
108.0017 C6HFO- 2 108.0017 0.25
108.9906 C3F3O- 1 108.9907 -0.57
110.0047 C5HFNO- 2 110.0048 -0.7
110.9889 C5FO2- 2 110.9888 0.77
120.0091 C6H2NO2- 2 120.0091 -0.05
122.0049 C6HFNO- 2 122.0048 1.06
123.0086 C6H3O3- 1 123.0088 -1.46
123.9966 C6HFO2- 2 123.9966 -0.21
126.0123 C6H3FO2- 1 126.0123 0.04
128.0079 C6H2F2O- 2 128.0079 -0.17
137.9933 C4HF3O2- 2 137.9934 -0.7
137.9996 C6HFNO2- 2 137.9997 -0.45
140.008 C7H2F2O- 2 140.0079 0.33
144.0027 C6H2F2O2- 2 144.0028 -0.92
145.982 C5F2O3- 1 145.9821 -0.71
148.0141 C6H3F3O- 1 148.0141 -0.22
156.0027 C7H2F2O2- 2 156.0028 -0.66
159.0066 C7H2F3O- 1 159.0063 1.6
160.0141 C7H3F3O- 1 160.0141 -0.4
163.0013 C6H2F3O2- 1 163.0012 0.08
165.9945 C7HFNO3- 1 165.9946 -0.35
176.009 C7H3F3O2- 1 176.0091 -0.49
190.9962 C7H2F3O3- 1 190.9962 0.23
206.0069 C7H3F3NO3- 1 206.0071 -0.69
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
50.0036 74981.2 1
52.0192 187326.2 4
63.9955 183606.6 4
64.0193 76177.5 1
65.0033 56568.6 1
65.9985 719216.4 17
68.998 44931.7 1
70.9939 489422.1 11
74.0036 1000703.8 23
76.0193 57199.5 1
82.01 48376.4 1
84.0016 268685.3 6
86.9887 79343.3 1
89.9984 158604.1 3
91.0002 47358.2 1
92.0143 69131.4 1
92.9954 43418.4 1
92.9984 151828.1 3
94.0099 261527.4 6
94.994 150118.8 3
95.0139 241698.6 5
96.0017 44243.6 1
98.0011 55529.8 1
101.9986 92620.4 2
103.9903 44731 1
108.0017 206153.5 4
108.9906 114966 2
110.0047 44168.6 1
110.9889 122345 2
120.0091 787295.2 18
122.0049 71327.9 1
123.0086 100292.3 2
123.9966 221692.2 5
126.0123 123866.2 2
128.0079 1021631.2 24
137.9933 91790.4 2
137.9996 180792.7 4
140.008 71882.7 1
144.0027 308589.5 7
145.982 43843.3 1
148.0141 72930 1
156.0027 317485.8 7
159.0066 52938.3 1
160.0141 2517145 60
163.0013 782957.2 18
165.9945 62822.6 1
176.009 34639900 827
190.9962 77288.9 1
206.0069 41835144 999
//
