ACCESSION: MSBNK-LCSB-LU023056
RECORD_TITLE: 2-Methyl-4,6-dinitrophenol; LC-ESI-QFT; MS2; CE: 90; 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 4293
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4289
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 51037324.86523
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$SPLASH: splash10-0a4i-3900000000-8a75a06bd58ebe6f2de6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0189 C3H3O- 1 55.0189 -0.91
  63.0115 C4HN- 1 63.0114 1.02
  63.024 C5H3- 1 63.024 0.01
  64.0193 C4H2N- 1 64.0193 -0.17
  65.0033 C4HO- 1 65.0033 0.86
  65.0145 C3HN2- 1 65.0145 -0.36
  65.0397 C5H5- 1 65.0397 -0.1
  65.9986 C3NO- 1 65.9985 0.2
  66.0349 C4H4N- 1 66.0349 -0.17
  67.019 C4H3O- 1 67.0189 0.48
  68.0143 C3H2NO- 1 68.0142 1.96
  68.9982 C3HO2- 1 68.9982 0
  69.0346 C4H5O- 1 69.0346 0.86
  75.0241 C6H3- 1 75.024 0.41
  76.0194 C5H2N- 1 76.0193 1.4
  78.035 C5H4N- 1 78.0349 1.09
  79.0189 C5H3O- 1 79.0189 -0.13
  80.0268 C5H4O- 1 80.0268 0.23
  81.0346 C5H5O- 1 81.0346 0.31
  88.0192 C6H2N- 1 88.0193 -0.28
  91.0189 C6H3O- 1 91.0189 -0.36
  92.0141 C5H2NO- 1 92.0142 -0.57
  93.0346 C6H5O- 1 93.0346 0.09
  94.0298 C5H4NO- 1 94.0298 0.08
  95.0138 C5H3O2- 1 95.0139 -0.12
  96.0092 C4H2NO2- 1 96.0091 1.16
  103.019 C7H3O- 1 103.0189 0.66
  105.0219 C6H3NO- 1 105.022 -1.2
  108.0217 C6H4O2- 1 108.0217 0.42
  109.0295 C6H5O2- 1 109.0295 -0.25
  110.0247 C5H4NO2- 1 110.0248 -0.68
  121.0295 C7H5O2- 1 121.0295 -0.17
  122.0248 C6H4NO2- 1 122.0248 0.08
  123.0327 C6H5NO2- 1 123.0326 0.66
  134.0248 C7H4NO2- 1 134.0248 0.65
  136.0164 C7H4O3- 1 136.0166 -1.4
  137.0244 C7H5O3- 1 137.0244 0.08
  138.0197 C6H4NO3- 1 138.0197 0.01
  139.0275 C6H5NO3- 1 139.0275 0.26
  150.0196 C7H4NO3- 1 150.0197 -0.39
  166.0146 C7H4NO4- 1 166.0146 -0.15
  167.0223 C7H5NO4- 1 167.0224 -0.77
  180.0177 C7H4N2O4- 1 180.0177 0.37
  197.0208 C7H5N2O5- 1 197.0204 2.11
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  55.0189 45123.6 18
  63.0115 9648.5 3
  63.024 59928.1 24
  64.0193 137136.9 55
  65.0033 41573 16
  65.0145 28017.6 11
  65.0397 397195.9 161
  65.9986 182023.9 73
  66.0349 45719.3 18
  67.019 208709 84
  68.0143 11976.5 4
  68.9982 137049.5 55
  69.0346 9234.6 3
  75.0241 84548.6 34
  76.0194 17151.3 6
  78.035 13147.2 5
  79.0189 12245.9 4
  80.0268 31339.1 12
  81.0346 77741.7 31
  88.0192 43082.5 17
  91.0189 15163.4 6
  92.0141 12206.6 4
  93.0346 224508.1 91
  94.0298 19450.9 7
  95.0138 30580.3 12
  96.0092 14991.4 6
  103.019 21492.7 8
  105.0219 10745.8 4
  108.0217 131734.4 53
  109.0295 2463795.5 999
  110.0247 73657.9 29
  121.0295 70799.4 28
  122.0248 517257.4 209
  123.0327 78806.2 31
  134.0248 49901.6 20
  136.0164 37365.6 15
  137.0244 277326.2 112
  138.0197 260965.5 105
  139.0275 116475 47
  150.0196 353008.5 143
  166.0146 88645.9 35
  167.0223 18093.9 7
  180.0177 144160.4 58
  197.0208 13401.1 5
//