ACCESSION: MSBNK-Athens_Univ-AU233060
RECORD_TITLE: Dinoseb; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M-H]-
DATE: 2019.03.28
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2330
CH$NAME: Dinoseb
CH$NAME: 2-butan-2-yl-4,6-dinitrophenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H12N2O5
CH$EXACT_MASS: 240.0746215
CH$SMILES: CCC(C)C1=C(O)C(=CC(=C1)[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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.958 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate
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 identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0
PK$SPLASH: splash10-001i-0900000000-21f26903580245d45306
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.0294 C7H5O2- 1 121.0295 -0.82
122.0368 C7H6O2- 1 122.0373 -4.48
133.0287 C8H5O2- 2 133.0295 -5.68
134.0249 C7H4NO2- 2 134.0248 1.1
135.0307 C4H7O5- 2 135.0299 5.74
136.0393 C7H6NO2- 2 136.0404 -7.92
138.0201 C6H4NO3- 2 138.0197 3.47
145.0286 C9H5O2- 2 145.0295 -6.45
146.0356 C9H6O2- 2 146.0373 -12.08
147.0441 C9H7O2- 2 147.0452 -7.07
148.0401 C8H6NO2- 2 148.0404 -1.78
149.0244 C8H5O3- 1 149.0244 -0.45
149.0487 C8H7NO2- 2 149.0482 3.45
150.0297 C3H6N2O5- 2 150.0282 9.86
150.0544 C5H10O5- 2 150.0534 6.56
151.0264 C7H5NO3- 1 151.0275 -7.37
151.0766 C9H11O2- 1 151.0765 1.2
159.0317 C9H5NO2- 2 159.0326 -5.23
160.0424 C9H6NO2- 1 160.0404 12.49
162.0189 C8H4NO3- 1 162.0197 -4.67
162.0691 C10H10O2- 1 162.0686 2.98
163.0268 C8H5NO3- 1 163.0275 -3.95
164.0336 C8H6NO3- 1 164.0353 -10.74
164.0442 C4H8N2O5- 2 164.0439 1.89
176.034 C9H6NO3- 1 176.0353 -7.32
177.0416 C9H7NO3- 1 177.0431 -8.9
178.0498 C9H8NO3- 1 178.051 -6.68
179.0215 C8H5NO4- 1 179.0224 -4.86
179.055 C8[13]CH8NO3- 1 179.0538 6.69
180.0303 C8H6NO4- 1 180.0302 0.53
190.0492 C10H8NO3- 1 190.051 -9.19
192.066 C10H10NO3- 1 192.0666 -3.33
193.0248 C8H5N2O4- 1 193.0255 -3.35
194.0448 C9H8NO4- 1 194.0459 -5.53
195.0481 C8[13]CH8NO4- 1 195.0487 -2.94
207.0413 C9H7N2O4- 1 207.0411 0.77
208.0585 C10H10NO4- 1 208.0615 -14.7
209.0192 C8H5N2O5- 1 209.0204 -5.9
210.0242 C7[13]CH5N2O5- 1 210.0232 4.57
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
121.0294 3892 30
122.0368 1620 12
133.0287 736 5
134.0249 127672 999
135.0307 19468 152
136.0393 6460 50
138.0201 1512 11
145.0286 1536 12
146.0356 2216 17
147.0441 2760 21
148.0401 5880 46
149.0244 3440 26
149.0487 1596 12
150.0297 1412 11
150.0544 1940 15
151.0264 1512 11
151.0766 2688 21
159.0317 680 5
160.0424 1316 10
162.0189 11984 93
162.0691 640 5
163.0268 21556 168
164.0336 4424 34
164.0442 4716 36
176.034 10420 81
177.0416 7956 62
178.0498 10060 78
179.0215 2904 22
179.055 1684 13
180.0303 1580 12
190.0492 856 6
192.066 5388 42
193.0248 26700 208
194.0448 10224 80
195.0481 1176 9
207.0413 2780 21
208.0585 732 5
209.0192 14900 116
210.0242 1616 12
//
