ACCESSION: MSBNK-CASMI_2016-SM818656
RECORD_TITLE: Dinoseb; 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 8186
CH$NAME: Dinoseb
CH$NAME: 2-Butan-2-yl-4,6-dinitrophenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H12N2O5
CH$EXACT_MASS: 240.07462
CH$SMILES: CCC(C)c1cc(cc(c1O)N(=O)=O)N(=O)=O
CH$IUPAC: InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3
CH$LINK: CAS
88-85-7
CH$LINK: CHEBI
83632
CH$LINK: KEGG
C14302
CH$LINK: PUBCHEM
CID:6950
CH$LINK: INCHIKEY
OWZPCEFYPSAJFR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
6684
CH$LINK: COMPTOX
DTXSID3020207
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 12.334 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 239.0673
MS$FOCUSED_ION: PRECURSOR_M/Z 239.0673
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$SPLASH: splash10-000i-0390000000-04c9322e1446c50343a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.9954 C3O- 1 51.9955 -2.09
136.0401 C7H6NO2- 1 136.0404 -2.06
176.0351 C9H6NO3- 1 176.0353 -1.13
177.0426 C9H7NO3- 1 177.0431 -3.22
178.0509 C9H8NO3- 1 178.051 -0.23
179.0711 C10H11O3- 1 179.0714 -1.72
180.0306 C8H6NO4- 1 180.0302 2.22
192.0669 C10H10NO3- 1 192.0666 1.32
193.0255 C8H5N2O4- 1 193.0255 -0.09
194.0459 C9H8NO4- 1 194.0459 0.17
207.0412 C9H7N2O4- 1 207.0411 0.34
208.0615 C10H10NO4- 1 208.0615 -0.07
209.0208 C8H5N2O5- 1 209.0204 2
209.0697 C10H11NO4- 1 209.0694 1.43
210.0285 C8H6N2O5- 1 210.0282 1.24
221.0564 C10H9N2O4- 1 221.0568 -1.75
222.0646 C10H10N2O4- 1 222.0646 -0.19
239.0674 C10H11N2O5- 1 239.0673 0.18
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
51.9954 11234 4
136.0401 14338.1 5
176.0351 29575.7 10
177.0426 17904.4 6
178.0509 12901.8 4
179.0711 47407.8 16
180.0306 14240.5 5
192.0669 164571.3 58
193.0255 357204 127
194.0459 408711.7 145
207.0412 53056.9 18
208.0615 16043.8 5
209.0208 14400.5 5
209.0697 27539.6 9
210.0285 19561.6 6
221.0564 20065.7 7
222.0646 26927.9 9
239.0674 2796844 999
//
