ACCESSION: MSBNK-LCSB-LU115654
RECORD_TITLE: 3-Trifluoromethyl-4-nitrophenol; LC-ESI-QFT; MS2; CE: 60; 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_MIX507
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4073
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4071
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 60
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$CHROMATOGRAPHY: RETENTION_TIME 16.544 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 206.0069
MS$FOCUSED_ION: PRECURSOR_M/Z 206.0071
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 156459480.2148
MS$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$SPLASH: splash10-004i-1910000000-b440717f19eab8872f08
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -2.87
52.0192 C3H2N- 1 52.0193 -1.62
63.9955 C4O- 1 63.9955 0
64.0193 C4H2N- 1 64.0193 -0.15
65.0033 C4HO- 1 65.0033 0.06
65.9985 C3NO- 1 65.9985 0.1
68.996 CF3- 1 68.9958 4.03
68.9979 C3HO2- 1 68.9982 -4.31
70.0099 C3HFN- 1 70.0099 1.27
70.9939 C3FO- 1 70.9939 -0.1
74.0036 C5N- 1 74.0036 0.09
75.0052 C3HF2- 2 75.0052 0.29
76.0192 C5H2N- 1 76.0193 -0.71
79.9904 C4O2- 2 79.9904 0.28
80.0067 C5HF- 2 80.0068 -0.62
82.006 C4H2O2- 2 82.006 -0.54
82.9938 C4FO- 2 82.9939 -0.27
84.0017 C4HFO- 3 84.0017 -0.09
86.9887 C3FO2- 2 86.9888 -0.67
87.0052 C4HF2- 2 87.0052 0.26
87.9955 C6O- 2 87.9955 -0.15
89.0033 C6HO- 2 89.0033 0.11
89.9985 C5NO- 2 89.9985 -0.19
91.0001 C3HF2O- 3 91.0001 -0.15
92.014 C5H2NO- 2 92.0142 -1.59
92.9952 C3F3- 1 92.9958 -6.06
92.9983 C5HO2- 2 92.9982 0.88
94.0063 C5H2O2- 2 94.006 2.62
94.0098 C5HFN- 2 94.0099 -0.63
94.9939 C5FO- 2 94.9939 0.79
95.0139 C5H3O2- 1 95.0139 0.65
96.0016 C5HFO- 2 96.0017 -0.65
98.001 C4H2O3- 1 98.0009 0.1
99.9968 C4HFO2- 3 99.9966 1.53
100.013 C5H2F2- 2 100.013 0.43
101.9923 C4F2O- 2 101.9923 0.58
101.9985 C6NO- 2 101.9985 -0.21
103 C4HF2O- 3 103.0001 -0.83
103.9904 C6O2- 2 103.9904 -0.22
106.0059 C6H2O2- 2 106.006 -1.49
108.0017 C6HFO- 2 108.0017 0.26
108.9907 C3F3O- 1 108.9907 0.14
109.0093 C6H2FO- 2 109.0095 -1.74
110.9887 C5FO2- 2 110.9888 -0.48
111.9967 C5HFO2- 2 111.9966 0.78
112.013 C6H2F2- 2 112.013 -0.48
115 C5HF2O- 2 115.0001 -0.91
120.0016 C7HFO- 2 120.0017 -0.61
120.0091 C6H2NO2- 2 120.0091 -0.19
122.0008 C6H2O3- 1 122.0009 -0.83
122.0052 C6HFNO- 2 122.0048 3.6
123.0087 C6H3O3- 1 123.0088 -0.24
123.9966 C6HFO2- 2 123.9966 -0.04
126.0122 C6H3FO2- 1 126.0123 -0.16
128.0079 C6H2F2O- 2 128.0079 0.12
130.9951 C5HF2O2- 2 130.995 0.63
135.9965 C7HFO2- 2 135.9966 -0.99
137.9934 C4HF3O2- 2 137.9934 -0.15
137.9998 C6HFNO2- 2 137.9997 0.66
140.0079 C7H2F2O- 2 140.0079 0.12
142.9951 C6HF2O2- 2 142.995 0.47
144.0027 C6H2F2O2- 2 144.0028 -0.67
145.9822 C5F2O3- 1 145.9821 0.38
148.0141 C6H3F3O- 1 148.0141 -0.48
151.9914 C7HFO3- 1 151.9915 -0.48
156.0029 C7H2F2O2- 2 156.0028 0.26
159.0064 C7H2F3O- 1 159.0063 0.76
160.0142 C7H3F3O- 1 160.0141 0.1
163.0013 C6H2F3O2- 1 163.0012 0.18
165.9881 C5HF3O3- 1 165.9883 -1.11
171.9978 C7H2F2O3- 1 171.9977 0.54
176.009 C7H3F3O2- 1 176.0091 -0.22
190.9965 C7H2F3O3- 1 190.9962 1.58
206.007 C7H3F3NO3- 1 206.0071 -0.28
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
50.0035 126613.3 4
52.0192 117850.7 4
63.9955 400538.7 14
64.0193 85111.2 3
65.0033 140934.2 5
65.9985 666604.1 24
68.996 89985.9 3
68.9979 97106.9 3
70.0099 47581.9 1
70.9939 710926.7 25
74.0036 952895.2 34
75.0052 35558.3 1
76.0192 39257.6 1
79.9904 125604.2 4
80.0067 142912.2 5
82.006 60027.6 2
82.9938 40460.6 1
84.0017 444955.5 16
86.9887 109210.9 3
87.0052 183766.3 6
87.9955 154449.5 5
89.0033 73439.8 2
89.9985 128986.2 4
91.0001 182204 6
92.014 48441.8 1
92.9952 97027.5 3
92.9983 86746.3 3
94.0063 34349.2 1
94.0098 111968.7 4
94.9939 141563 5
95.0139 437384.9 15
96.0016 81670.4 2
98.001 101340.8 3
99.9968 30726.2 1
100.013 44539.8 1
101.9923 31362.8 1
101.9985 38535.3 1
103 101589.2 3
103.9904 79057.8 2
106.0059 89435.8 3
108.0017 879348.8 31
108.9907 217274.6 7
109.0093 129816.5 4
110.9887 213204.9 7
111.9967 44929.4 1
112.013 68318.6 2
115 52284.3 1
120.0016 82710.9 2
120.0091 315255.8 11
122.0008 65887.6 2
122.0052 29656.7 1
123.0087 177531.2 6
123.9966 443449.9 16
126.0122 330702.7 11
128.0079 2280221.8 82
130.9951 33323.9 1
135.9965 64364.6 2
137.9934 233944.2 8
137.9998 74994.7 2
140.0079 552293.2 19
142.9951 91670.2 3
144.0027 582989.6 21
145.9822 92202.5 3
148.0141 139357.1 5
151.9914 76957.4 2
156.0029 515680.3 18
159.0064 74918.1 2
160.0142 5010234 181
163.0013 1457119 52
165.9881 78566.6 2
171.9978 38654.1 1
176.009 27600660 999
190.9965 118019.5 4
206.007 8705279 315
//
