ACCESSION: MSBNK-LCSB-LU109855
RECORD_TITLE: 2-Amino-6-nitrobenzothiazole; LC-ESI-QFT; MS2; CE: 75; 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_MIX499
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3417
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3415
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 75
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$CHROMATOGRAPHY: RETENTION_TIME 14.413 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 194.0028
MS$FOCUSED_ION: PRECURSOR_M/Z 194.003
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15820889.20996
MS$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$SPLASH: splash10-0a4i-5900000000-5791d5cce7fc707ce8c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -1.07
56.9805 C2HS- 1 56.9804 0.83
57.9757 CNS- 1 57.9757 -0.31
60.9753 CHOS- 1 60.9754 -0.16
64.0193 C4H2N- 1 64.0193 0.53
65.0145 C3HN2- 1 65.0145 0.23
65.9986 C3NO- 1 65.9985 1.36
68.0143 C3H2NO- 1 68.0142 2.32
70.9835 C2HNS- 1 70.9835 0.2
77.0146 C4HN2- 1 77.0145 1.16
78.0222 C4H2N2- 1 78.0223 -2.04
81.9757 C3NS- 1 81.9757 0.43
83.9913 C3H2NS- 1 83.9913 -0.21
88.9704 C2HO2S- 1 88.9703 1.04
89.0144 C5HN2- 1 89.0145 -1.16
91.0302 C5H3N2- 1 91.0302 0.53
94.9838 C4HNS- 1 94.9835 2.49
95.9915 C4H2NS- 1 95.9913 1.16
96.004 C5H4S- 1 96.0039 0.97
104.0381 C6H4N2- 1 104.038 0.55
106.9961 C6H3S- 1 106.9961 0.42
107.9914 C5H2NS- 1 107.9913 0.49
108.9754 C5HOS- 1 108.9754 0.03
115.0302 C7H3N2- 1 115.0302 0.37
119.0252 C6H3N2O- 1 119.0251 1.12
119.9915 C6H2NS- 1 119.9913 1.37
120.0091 C6H2NO2- 1 120.0091 -0.07
120.9992 C6H3NS- 1 120.9992 0.52
121.9946 C5H2N2S- 1 121.9944 1.28
122.0123 C5H2N2O2- 1 122.0122 1.43
123.0022 C5H3N2S- 1 123.0022 -0.49
123.9866 C5H2NOS- 1 123.9863 2.62
124.9938 C5H3NOS- 1 124.9941 -1.99
129.0335 C7H3N3- 1 129.0332 1.98
130.0173 C7H2N2O- 1 130.0173 0.18
131.0252 C7H3N2O- 1 131.0251 1.17
132.033 C7H4N2O- 1 132.0329 0.64
132.9871 C6HN2S- 1 132.9866 3.59
135.0024 C6H3N2S- 1 135.0022 1.15
135.9863 C6H2NOS- 1 135.9863 0.56
136.0102 C6H4N2S- 1 136.0101 0.75
138.9859 C6H3O2S- 2 138.9859 0.19
145.9947 C7H2N2S- 1 145.9944 1.93
147.0025 C7H3N2S- 1 147.0022 1.43
147.0202 C7H3N2O2- 1 147.02 1.24
148.0103 C7H4N2S- 1 148.0101 1.35
149.9894 C6H2N2OS- 1 149.9893 0.21
150.9972 C6H3N2OS- 1 150.9972 0.43
152.977 C5HN2O2S- 1 152.9764 4.1
153.9971 C6H4NO2S- 1 153.9968 1.9
162.0311 C7H4N3O2- 1 162.0309 1.2
162.9973 C7H3N2OS- 1 162.9972 1.15
164.0053 C7H4N2OS- 1 164.005 1.92
166.9922 C6H3N2O2S- 1 166.9921 0.55
177.0005 C7H3N3OS- 1 177.0002 1.43
178.9922 C7H3N2O2S- 1 178.9921 0.74
192.9952 C7H3N3O2S- 1 192.9951 0.18
194.0031 C7H4N3O2S- 1 194.003 0.84
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
50.0036 11996.5 14
56.9805 7727.8 9
57.9757 824588 999
60.9753 78020.3 94
64.0193 5530.1 6
65.0145 13488.3 16
65.9986 13644.3 16
68.0143 3605.5 4
70.9835 14237 17
77.0146 3767.4 4
78.0222 3382.3 4
81.9757 28173.6 34
83.9913 4444.9 5
88.9704 34862.3 42
89.0144 13738.5 16
91.0302 15776.1 19
94.9838 11147.1 13
95.9915 3428.4 4
96.004 5951.6 7
104.0381 12301.1 14
106.9961 78255.5 94
107.9914 57522.4 69
108.9754 5010.2 6
115.0302 128140.8 155
119.0252 30012.3 36
119.9915 13045.9 15
120.0091 2462.6 2
120.9992 127649.2 154
121.9946 3318.9 4
122.0123 4025.9 4
123.0022 2653.2 3
123.9866 11287 13
124.9938 2811.9 3
129.0335 2634.7 3
130.0173 45110 54
131.0252 10307.6 12
132.033 175030.7 212
132.9871 2193.8 2
135.0024 21392.2 25
135.9863 16209.9 19
136.0102 7571 9
138.9859 3409.8 4
145.9947 5575.4 6
147.0025 28347 34
147.0202 71143.1 86
148.0103 301696 365
149.9894 5376 6
150.9972 66725.6 80
152.977 3006.1 3
153.9971 6781.9 8
162.0311 318862.2 386
162.9973 71741.6 86
164.0053 48017.5 58
166.9922 10372.8 12
177.0005 52317.6 63
178.9922 5138 6
192.9952 3675.7 4
194.0031 84911.6 102
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