MassBank Record: SM807051



 2,4-Dinitrophenol; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: SM807051
RECORD_TITLE: 2,4-Dinitrophenol; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 8070

CH$NAME: 2,4-Dinitrophenol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H4N2O5 CH$EXACT_MASS: 184.01202 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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.228 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 183.0048 MS$FOCUSED_ION: PRECURSOR_M/Z 183.0047 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-001i-0900000000-3a8e56d08e6de49313c9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 79.0172 C3HN3- 1 79.0176 -4.64 95.0125 C3HN3O- 1 95.0125 -0.38 108.0082 C3N4O- 1 108.0078 4.19 109.0159 C3HN4O- 1 109.0156 2.72 123.0082 C6H3O3- 1 123.0088 -4.39 125.0113 C5H3NO3- 1 125.0118 -4.15 137.0117 C6H3NO3- 1 137.0118 -0.89 153.0068 C6H3NO4- 1 153.0068 0.26 183.0048 C6H3N2O5- 1 183.0047 0.24 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 79.0172 4703.2 2 95.0125 76666.6 40 108.0082 2904.3 1 109.0159 44577.9 23 123.0082 251989.3 133 125.0113 12037.7 6 137.0117 57988.3 30 153.0068 259966.8 137 183.0048 1884965 999 //