MassBank Record: SM816551



 2,3-Dinitrophenol; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM816551
RECORD_TITLE: 2,3-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 8165

CH$NAME: 2,3-Dinitrophenol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H4N2O5 CH$EXACT_MASS: 184.01202 CH$SMILES: OC1=C(C(=CC=C1)[N+]([O-])=O)[N+]([O-])=O CH$IUPAC: InChI=1S/C6H4N2O5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H CH$LINK: CAS 66-56-8 CH$LINK: CHEBI 39354 CH$LINK: PUBCHEM CID:6191 CH$LINK: INCHIKEY MHKBMNACOMRIAW-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5956
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.116 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 183.0047 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-0900000000-683bf38a47ceda25f79c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 79.0173 C3HN3- 1 79.0176 -4.16 81.033 C3H3N3- 1 81.0332 -3.58 82.0043 C2N3O- 1 82.0047 -4.64 91.0174 C4HN3- 1 91.0176 -1.79 92.0126 C3N4- 1 92.0128 -2.2 93.0206 C3HN4- 1 93.0207 -0.56 94.0047 C3N3O- 1 94.0047 -0.36 95.0125 C3HN3O- 1 95.0125 -0.46 97.0282 C3H3N3O- 1 97.0282 0.7 107.0128 C4HN3O- 1 107.0125 2.74 109.0159 C3HN4O- 1 109.0156 3 111.0077 C3HN3O2- 1 111.0074 2.47 123.0083 C6H3O3- 1 123.0088 -4.02 125.0114 C5H3NO3- 1 125.0118 -3.35 136.004 C6H2NO3- 1 136.004 0.14 137.0118 C6H3NO3- 1 137.0118 -0.34 153.0068 C6H3NO4- 1 153.0068 0.16 183.0048 C6H3N2O5- 1 183.0047 0.16 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 79.0173 324874.8 13 81.033 70255.7 2 82.0043 30365.7 1 91.0174 340244.7 13 92.0126 102656.2 4 93.0206 166288 6 94.0047 80568.9 3 95.0125 1037354.6 41 97.0282 201545.1 8 107.0128 219308.7 8 109.0159 303947.3 12 111.0077 58515.1 2 123.0083 526198.4 21 125.0114 814341.9 32 136.004 26915.1 1 137.0118 5148523 207 153.0068 1820389.4 73 183.0048 24736754 999 //