ACCESSION: MSBNK-Eawag_Additional_Specs-ET408101
RECORD_TITLE: SMX_n_225.9926_16.4; LC-ESI-QFT; MS2; CE: 65%; R=17500; [M-H]-
DATE: 2020.12.17
AUTHORS: B. Clerc, R. Gulde, B. Lauper [com], C. McArdell, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2020
PUBLICATION: Gulde et al. 2020, Formation of transformation products during ozonation of secondary wastewater effluent and their fate in post-treatment: From laboratory- to full-scale, Water Research
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 4081
CH$NAME: SMX_n_225.9926_16.4
CH$NAME: 6-nitro-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C7H5N3O4S
CH$EXACT_MASS: 227.0001
CH$SMILES: [O-][N+](C1=CC(N=CNS2(=O)=O)=C2C=C1)=O
CH$IUPAC: InChI=1S/C7H5N3O4S/c11-10(12)5-1-2-7-6(3-5)8-4-9-15(7,13)14/h1-4H,(H,8,9)
CH$LINK: INCHIKEY
CTPKCIUVMXYIHS-UHFFFAOYSA-N
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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME C18 Atlantis T3 5 um, 3x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 260/40 at 0 min, 260/40 at 5 min, 15/285 at 20 min, 15/285 at 29 min, 260/40 at 29.5 min, 260/40 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.450 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 91.0038
MS$FOCUSED_ION: PRECURSOR_M/Z 225.9928
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9959815
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: splash10-01si-0900000000-e13543e76fe3597546a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0141 C3H2NO- 1 68.0142 -1.17
87.9737 CN2OS- 1 87.9737 0.7
95.0138 C5H3O2- 1 95.0139 -1.06
103.9686 CN2O2S- 1 103.9686 0.41
104.0379 C6H4N2- 1 104.038 -1.02
108.0217 C6H4O2- 1 108.0217 0.25
116.038 C7H4N2- 1 116.038 -0.01
119.0251 C6H3N2O- 1 119.0251 -0.08
123.0089 C6H3O3- 1 123.0088 1.08
132.0329 C7H4N2O- 1 132.0329 -0.11
138.0196 C6H4NO3- 1 138.0197 -0.58
162.0309 C7H4N3O2- 1 162.0309 0.02
179.9999 C7H4N2O2S- 1 179.9999 -0.25
182.9867 C6H3N2O3S- 1 182.987 -1.58
195.9947 C7H4N2O3S- 1 195.9948 -0.48
225.9929 C7H4N3O4S- 1 225.9928 0.36
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
68.0141 26587.6 16
87.9737 108130.1 65
95.0138 12974.8 7
103.9686 564812.5 340
104.0379 31359.9 18
108.0217 348747.3 209
116.038 85796.6 51
119.0251 437583.4 263
123.0089 26170.5 15
132.0329 1659046.9 999
138.0196 500376.1 301
162.0309 933709.3 562
179.9999 910836.2 548
182.9867 70271.8 42
195.9947 70672.6 42
225.9929 143682.8 86
//
