ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER 5956
CH$LINK: COMPTOX DTXSID2075261

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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
//