ACCESSION: MSBNK-LCSB-LU109804
RECORD_TITLE: 2-Amino-6-nitrobenzothiazole; LC-ESI-QFT; MS2; CE: 60; 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 7592
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7589
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
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$CHROMATOGRAPHY: RETENTION_TIME 14.474 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 196.0175
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1676601.5
MS$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$SPLASH: splash10-0f89-0900000000-649c699aec6ea42c142b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.9902 CH2NS+ 1 59.9902 -0.66
61.0107 C2H5S+ 1 61.0106 0.27
72.0443 C3H6NO+ 1 72.0444 -1.59
84.0028 C4H4S+ 1 84.0028 -0.08
88.0216 C3H6NS+ 1 88.0215 0.32
89.0249 C6H3N+ 1 89.026 -12.61
91.0416 C6H5N+ 1 91.0417 -0.81
96.0028 C5H4S+ 1 96.0028 -0.13
99.0137 C4H5NS+ 1 99.0137 -0.08
106.0528 C6H6N2+ 1 106.0525 2.36
111.0137 C5H5NS+ 1 111.0137 0.14
111.9977 C5H4OS+ 2 111.9977 -0.73
118.0526 C7H6N2+ 1 118.0525 0.32
123.0137 C6H5NS+ 1 123.0137 -0.12
126.0247 C5H6N2S+ 1 126.0246 0.3
138.0247 C6H6N2S+ 1 138.0246 0.52
141.0114 C5H5N2OS+ 1 141.0117 -2.51
149.0169 C7H5N2S+ 1 149.0168 0.46
150.0247 C7H6N2S+ 1 150.0246 0.37
153.0118 C6H5N2OS+ 1 153.0117 0.88
165.0114 C7H5N2OS+ 1 165.0117 -2.04
166.0195 C7H6N2OS+ 1 166.0195 0.02
182.0144 C7H6N2O2S+ 1 182.0144 -0.01
184.0188 C6H6N3O2S+ 1 184.0175 7.01
196.0176 C7H6N3O2S+ 1 196.0175 0.61
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
59.9902 3797.6 1
61.0107 16569.2 7
72.0443 4495.9 2
84.0028 4311.1 2
88.0216 10682.5 4
89.0249 4823.4 2
91.0416 2372.8 1
96.0028 15616.9 7
99.0137 4439.4 2
106.0528 3780.8 1
111.0137 11248.9 5
111.9977 4476.7 2
118.0526 4172 1
123.0137 51493.4 24
126.0247 25398 11
138.0247 92731.5 43
141.0114 2743.1 1
149.0169 2549.3 1
150.0247 1114202.2 520
153.0118 12812.3 5
165.0114 10916 5
166.0195 71291.5 33
182.0144 2140410 999
184.0188 8671.1 4
196.0176 172559.8 80
//
