ACCESSION: MSBNK-LCSB-LU044753
RECORD_TITLE: 2,4-Dinitrophenol; 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 447
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3657
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3655
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 2,4-Dinitrophenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H4N2O5
CH$EXACT_MASS: 184.0120
CH$SMILES: OC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O
CH$IUPAC: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
CH$LINK: CAS
51-28-5
CH$LINK: CHEBI
42017
CH$LINK: KEGG
C02496
CH$LINK: PUBCHEM
CID:1493
CH$LINK: INCHIKEY
UFBJCMHMOXMLKC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
1448
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 14.528 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 183.0047
MS$FOCUSED_ION: PRECURSOR_M/Z 183.0047
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 37887445.08105
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: splash10-0ff0-1900000000-8dfcd617127ed80654a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 -0.35
64.0193 C4H2N- 1 64.0193 0.04
65.0032 C4HO- 1 65.0033 -0.92
65.9985 C3NO- 1 65.9985 0.17
66.0111 C4H2O- 1 66.0111 -0.11
67.0189 C4H3O- 1 67.0189 0.11
68.0142 C3H2NO- 1 68.0142 0.24
68.9982 C3HO2- 1 68.9982 -0.26
72.9931 C2HO3- 1 72.9931 -0.4
79.0189 C5H3O- 1 79.0189 -0.2
83.0013 C3HNO2- 1 83.0013 0.45
83.0138 C4H3O2- 1 83.0139 -0.87
92.0141 C5H2NO- 1 92.0142 -1.28
92.9983 C5HO2- 1 92.9982 0.62
95.0139 C5H3O2- 1 95.0139 0.15
96.0092 C4H2NO2- 1 96.0091 1.07
107.0138 C6H3O2- 1 107.0139 -0.93
108.009 C5H2NO2- 1 108.0091 -0.59
109.0168 C5H3NO2- 1 109.0169 -0.75
120.0091 C6H2NO2- 1 120.0091 -0.19
123.0088 C6H3O3- 1 123.0088 0.08
125.0118 C5H3NO3- 1 125.0118 -0.57
136.0038 C6H2NO3- 1 136.004 -1.77
137.0118 C6H3NO3- 1 137.0118 -0.28
139.9989 C5H2NO4- 1 139.9989 -0.26
153.0067 C6H3NO4- 1 153.0068 -0.11
183.0047 C6H3N2O5- 1 183.0047 -0.38
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
55.0189 28237.6 3
64.0193 68320.1 9
65.0032 28539.6 3
65.9985 30993.4 4
66.0111 37129.7 4
67.0189 295539.6 39
68.0142 86742.1 11
68.9982 114044.3 15
72.9931 15229.9 2
79.0189 123926.9 16
83.0013 14018.7 1
83.0138 21186.5 2
92.0141 8149.4 1
92.9983 16213.4 2
95.0139 1641992.9 217
96.0092 11111.2 1
107.0138 11677.3 1
108.009 58666.8 7
109.0168 183345.2 24
120.0091 35343.8 4
123.0088 4553709 604
125.0118 255266.9 33
136.0038 19518.5 2
137.0118 325339.3 43
139.9989 10517.5 1
153.0067 3842236 509
183.0047 7526927 999
//
