ACCESSION: MSBNK-LCSB-LU023053
RECORD_TITLE: 2-Methyl-4,6-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 230
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4288
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4286
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 2-Methyl-4,6-dinitrophenol
CH$NAME: 4,6-Dinitro-O-cresol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₆N₂O₅
CH$EXACT_MASS: 198.0277
CH$SMILES: CC1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O
CH$IUPAC: InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3
CH$LINK: CAS 534-52-1
CH$LINK: CHEBI 39349
CH$LINK: KEGG C18653
CH$LINK: PUBCHEM CID:10800
CH$LINK: INCHIKEY ZXVONLUNISGICL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10343

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 16.349 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 197.0204
MS$FOCUSED_ION: PRECURSOR_M/Z 197.0204
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 42494499.71729
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$SPLASH: splash10-0012-0900000000-beeea271b58a0140ddc1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0189 C3H3O- 1 55.0189 -0.63
  63.0114 C4HN- 1 63.0114 -0.79
  63.024 C5H3- 1 63.024 -0.29
  64.0192 C4H2N- 1 64.0193 -0.41
  65.0145 C3HN2- 1 65.0145 0.11
  65.0397 C5H5- 1 65.0397 -0.21
  65.9985 C3NO- 1 65.9985 -0.84
  66.0349 C4H4N- 1 66.0349 0.18
  67.0189 C4H3O- 1 67.0189 -0.2
  68.0142 C3H2NO- 1 68.0142 -0.18
  68.9981 C3HO2- 1 68.9982 -0.89
  69.0345 C4H5O- 1 69.0346 -1.13
  76.0193 C5H2N- 1 76.0193 -0.11
  78.035 C5H4N- 1 78.0349 0.7
  79.0189 C5H3O- 1 79.0189 -0.33
  80.0268 C5H4O- 1 80.0268 0.8
  81.0346 C5H5O- 1 81.0346 0.59
  82.0299 C4H4NO- 1 82.0298 0.99
  83.0139 C4H3O2- 1 83.0139 0.69
  88.0193 C6H2N- 1 88.0193 0.24
  93.0346 C6H5O- 1 93.0346 -0.07
  94.0298 C5H4NO- 1 94.0298 -0.08
  95.0139 C5H3O2- 1 95.0139 0.36
  105.022 C6H3NO- 1 105.022 -0.48
  106.0298 C6H4NO- 1 106.0298 -0.04
  109.0295 C6H5O2- 1 109.0295 -0.46
  110.0247 C5H4NO2- 1 110.0248 -0.26
  121.0295 C7H5O2- 1 121.0295 -0.36
  122.0246 C6H4NO2- 1 122.0248 -0.99
  123.0086 C6H3O3- 1 123.0088 -1.52
  123.0326 C6H5NO2- 1 123.0326 0.04
  125.0242 C6H5O3- 1 125.0244 -1.8
  134.0248 C7H4NO2- 1 134.0248 0.08
  137.0244 C7H5O3- 1 137.0244 -0.36
  138.0196 C6H4NO3- 1 138.0197 -0.54
  139.0274 C6H5NO3- 1 139.0275 -0.95
  150.0196 C7H4NO3- 1 150.0197 -0.49
  151.0275 C7H5NO3- 1 151.0275 0.24
  166.0145 C7H4NO4- 1 166.0146 -0.42
  167.0223 C7H5NO4- 1 167.0224 -0.4
  180.0176 C7H4N2O4- 1 180.0177 -0.22
  183.0167 C7H5NO5- 1 183.0173 -3.47
  197.0203 C7H5N2O5- 1 197.0204 -0.45
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  55.0189 7560.6 1
  63.0114 11775.6 1
  63.024 68090.1 9
  64.0192 177412.5 24
  65.0145 47524.8 6
  65.0397 361419.5 50
  65.9985 59606.9 8
  66.0349 32173.4 4
  67.0189 28350.1 3
  68.0142 15937.3 2
  68.9981 26384.8 3
  69.0345 28682.4 4
  76.0193 13139.8 1
  78.035 15467.4 2
  79.0189 17002.4 2
  80.0268 19686.3 2
  81.0346 109003.8 15
  82.0299 11675.6 1
  83.0139 7460.9 1
  88.0193 80193.8 11
  93.0346 191559.2 26
  94.0298 10392 1
  95.0139 22914.2 3
  105.022 9059.7 1
  106.0298 11387 1
  109.0295 2288884.2 319
  110.0247 88162 12
  121.0295 162024.3 22
  122.0246 112393 15
  123.0086 17994.7 2
  123.0326 78577.1 10
  125.0242 16848.3 2
  134.0248 24151.5 3
  137.0244 4986605 696
  138.0196 322481 45
  139.0274 62512.2 8
  150.0196 625250.1 87
  151.0275 140176.2 19
  166.0145 205248.9 28
  167.0223 2162907.8 302
  180.0176 4000058.2 558
  183.0167 8072.8 1
  197.0203 7153461.5 999
//