ACCESSION: MSBNK-LCSB-LU109854
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_MIX499
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3434
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3432
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 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$CHROMATOGRAPHY: RETENTION_TIME 14.413 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 14557172.61719
MS$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$SPLASH: splash10-08fv-2900000000-b2f1fc7b35389fee02be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -1.07
56.9803 C2HS- 1 56.9804 -1.98
57.9757 CNS- 1 57.9757 -0.18
60.9754 CHOS- 1 60.9754 0.27
61.9706 NOS- 1 61.9706 -0.63
64.0192 C4H2N- 1 64.0193 -0.78
65.0145 C3HN2- 1 65.0145 -0.59
65.9985 C3NO- 1 65.9985 -0.14
70.9836 C2HNS- 1 70.9835 0.52
77.0147 C4HN2- 1 77.0145 1.85
78.0224 C4H2N2- 1 78.0223 0.5
81.9758 C3NS- 1 81.9757 0.71
83.9914 C3H2NS- 1 83.9913 0.88
88.9703 C2HO2S- 1 88.9703 0.53
89.0146 C5HN2- 1 89.0145 1.07
91.0302 C5H3N2- 1 91.0302 0.11
94.9836 C4HNS- 1 94.9835 0.89
95.9914 C4H2NS- 1 95.9913 0.68
104.0379 C6H4N2- 1 104.038 -0.92
106.9961 C6H3S- 1 106.9961 0.27
107.9915 C5H2NS- 1 107.9913 1.2
108.975 C5HOS- 1 108.9754 -2.98
115.0302 C7H3N2- 1 115.0302 0.31
119.0252 C6H3N2O- 1 119.0251 0.86
119.9913 C6H2NS- 1 119.9913 -0.73
120.0091 C6H2NO2- 1 120.0091 -0.39
120.9993 C6H3NS- 1 120.9992 0.78
121.9945 C5H2N2S- 1 121.9944 0.53
122.0126 C5H2N2O2- 1 122.0122 3.3
123.0024 C5H3N2S- 1 123.0022 1.56
123.9865 C5H2NOS- 1 123.9863 2.07
124.994 C5H3NOS- 1 124.9941 -1.01
129.0336 C7H3N3- 1 129.0332 3.04
130.0173 C7H2N2O- 1 130.0173 0.42
131.0251 C7H3N2O- 1 131.0251 0.01
132.033 C7H4N2O- 1 132.0329 0.64
132.9868 C6HN2S- 1 132.9866 1.19
135.0024 C6H3N2S- 1 135.0022 0.93
135.9863 C6H2NOS- 1 135.9863 0
136.0101 C6H4N2S- 1 136.0101 0.41
136.9944 C6H3NOS- 1 136.9941 2.28
138.986 C6H3O2S- 2 138.9859 0.41
145.9946 C7H2N2S- 1 145.9944 1.51
147.0024 C7H3N2S- 1 147.0022 1.12
147.0202 C7H3N2O2- 1 147.02 1.24
148.0103 C7H4N2S- 1 148.0101 1.45
149.9895 C6H2N2OS- 1 149.9893 1.12
150.9973 C6H3N2OS- 1 150.9972 0.93
152.9768 C5HN2O2S- 1 152.9764 2.41
153.9969 C6H4NO2S- 1 153.9968 0.51
162.0311 C7H4N3O2- 1 162.0309 1.3
162.9973 C7H3N2OS- 1 162.9972 0.96
164.0052 C7H4N2OS- 1 164.005 1.26
166.9922 C6H3N2O2S- 1 166.9921 0.65
177.0004 C7H3N3OS- 1 177.0002 1.09
178.9924 C7H3N2O2S- 1 178.9921 1.68
192.9955 C7H3N3O2S- 1 192.9951 2.08
194.0032 C7H4N3O2S- 1 194.003 1.07
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
50.0036 8844 12
56.9803 2738.6 4
57.9757 683044.6 999
60.9754 73334.6 107
61.9706 4464.9 6
64.0192 4370 6
65.0145 9644.5 14
65.9985 10642.3 15
70.9836 9369.8 13
77.0147 5142.9 7
78.0224 9706.5 14
81.9758 23071 33
83.9914 8572.7 12
88.9703 66401.3 97
89.0146 10612.8 15
91.0302 15655 22
94.9836 8339.7 12
95.9914 5504.1 8
104.0379 5000.7 7
106.9961 16616 24
107.9915 34253.5 50
108.975 2453.5 3
115.0302 92381.7 135
119.0252 37769.1 55
119.9913 7950.8 11
120.0091 5609.2 8
120.9993 98141.8 143
121.9945 7049.1 10
122.0126 5973.6 8
123.0024 4574.2 6
123.9865 14613.1 21
124.994 2736.3 4
129.0336 3915.8 5
130.0173 66955.1 97
131.0251 11621.2 16
132.033 84156.1 123
132.9868 2707.8 3
135.0024 20596 30
135.9863 9740.2 14
136.0101 16596.8 24
136.9944 15026.7 21
138.986 4975.5 7
145.9946 7345.8 10
147.0024 36776.3 53
147.0202 98016.4 143
148.0103 628413.7 919
149.9895 4450.5 6
150.9973 89489.9 130
152.9768 4273.9 6
153.9969 8310.2 12
162.0311 557028.9 814
162.9973 116634.4 170
164.0052 184376.3 269
166.9922 50067.1 73
177.0004 165342.8 241
178.9924 6873.2 10
192.9955 6497.6 9
194.0032 667751.7 976
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