ACCESSION: MSBNK-CASMI_2016-SM882351
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, 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 8823

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
CH$LINK: COMPTOX DTXSID0020523

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 6.373 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$SPLASH: splash10-001i-0900000000-1aa1a96cd6fcabd2e8b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0173 C3HN3- 1 79.0176 -3.58
  95.0125 C3HN3O- 1 95.0125 -0.38
  97.0281 C3H3N3O- 1 97.0282 -0.32
  109.0159 C3HN4O- 1 109.0156 3
  123.0083 C6H3O3- 1 123.0088 -4.08
  125.0114 C5H3NO3- 1 125.0118 -3.17
  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$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  79.0173 56423.6 4
  95.0125 544152.1 45
  97.0281 40399.2 3
  109.0159 331489.9 27
  123.0083 1709976.1 142
  125.0114 84719.3 7
  137.0118 494922.3 41
  153.0068 1736880.5 144
  183.0048 12003717 999
//