ACCESSION: MSBNK-LCSB-LU109852
RECORD_TITLE: 2-Amino-6-nitrobenzothiazole; LC-ESI-QFT; MS2; CE: 30; 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 1098
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 3725
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3720
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 2-Amino-6-nitrobenzothiazole
CH$NAME: 6-nitro-1,3-benzothiazol-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H5N3O2S
CH$EXACT_MASS: 195.0102
CH$SMILES: NC1=NC2=CC=C(C=C2S1)[N+]([O-])=O
CH$IUPAC: InChI=1S/C7H5N3O2S/c8-7-9-5-2-1-4(10(11)12)3-6(5)13-7/h1-3H,(H2,8,9)
CH$LINK: CAS
6285-57-0
CH$LINK: PUBCHEM
CID:22704
CH$LINK: INCHIKEY
GPNAVOJCQIEKQF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
21284
AC$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 30
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$CHROMATOGRAPHY: RETENTION_TIME 14.420 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 194.0029
MS$FOCUSED_ION: PRECURSOR_M/Z 194.003
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12106738.63574
MS$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$SPLASH: splash10-0006-0900000000-24b51af99dbe0e8ba8ee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9756 CNS- 1 57.9757 -1.09
60.9754 CHOS- 1 60.9754 0.38
88.9702 C2HO2S- 1 88.9703 -0.88
115.0299 C7H3N2- 1 115.0302 -2.27
130.0173 C7H2N2O- 1 130.0173 -0.06
135.0023 C6H3N2S- 1 135.0022 0.22
136.0102 C6H4N2S- 1 136.0101 0.91
136.994 C6H3NOS- 1 136.9941 -0.7
147.0022 C7H3N2S- 1 147.0022 -0.09
147.0197 C7H3N2O2- 1 147.02 -1.84
148.0101 C7H4N2S- 1 148.0101 0.13
150.9971 C6H3N2OS- 1 150.9972 -0.27
162.0309 C7H4N3O2- 1 162.0309 -0.1
162.9972 C7H3N2OS- 1 162.9972 0.03
164.005 C7H4N2OS- 1 164.005 0.04
166.992 C6H3N2O2S- 1 166.9921 -0.4
177.0002 C7H3N3OS- 1 177.0002 -0.07
194.0028 C7H4N3O2S- 1 194.003 -0.63
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
57.9756 96390.2 15
60.9754 10658.4 1
88.9702 20009.9 3
115.0299 7663.1 1
130.0173 17120.5 2
135.0023 6669.8 1
136.0102 10278.4 1
136.994 7321 1
147.0022 11451.5 1
147.0197 10306.9 1
148.0101 377003.2 58
150.9971 8644.8 1
162.0309 240331.7 37
162.9972 40765.9 6
164.005 239031.1 37
166.992 91733.5 14
177.0002 104445.2 16
194.0028 6392093.5 999
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