ACCESSION: MSBNK-LCSB-LU109853
RECORD_TITLE: 2-Amino-6-nitrobenzothiazole; LC-ESI-QFT; MS2; CE: 45; 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 3656
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3654
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 15352527.99023
MS$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$SPLASH: splash10-0006-0900000000-94032e188293e579e5c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -2.79
57.9756 CNS- 1 57.9757 -0.76
60.9753 CHOS- 1 60.9754 -0.87
65.0145 C3HN2- 1 65.0145 -0.83
65.9986 C3NO- 1 65.9985 0.66
70.9835 C2HNS- 1 70.9835 -0.6
72.9753 C2HOS- 1 72.9754 -0.49
77.0145 C4HN2- 1 77.0145 -0.69
78.0223 C4H2N2- 1 78.0223 -0.24
81.9757 C3NS- 1 81.9757 -0.14
83.9913 C3H2NS- 1 83.9913 -0.79
88.9703 C2HO2S- 1 88.9703 0.06
89.0145 C5HN2- 1 89.0145 -0.51
91.0302 C5H3N2- 1 91.0302 -0.14
94.9834 C4HNS- 1 94.9835 -1.65
95.9913 C4H2NS- 1 95.9913 -0.46
107.9914 C5H2NS- 1 107.9913 0.63
110.991 C5H3OS- 2 110.991 -0.41
115.0301 C7H3N2- 1 115.0302 -0.75
119.0249 C6H3N2O- 1 119.0251 -1.67
120.009 C6H2NO2- 1 120.0091 -1.19
120.9992 C6H3NS- 1 120.9992 0.08
121.9943 C5H2N2S- 1 121.9944 -0.68
122.0124 C5H2N2O2- 1 122.0122 1.72
123.9863 C5H2NOS- 1 123.9863 0.18
124.9939 C5H3NOS- 1 124.9941 -1.38
129.0331 C7H3N3- 1 129.0332 -1.08
130.0172 C7H2N2O- 1 130.0173 -0.53
131.0251 C7H3N2O- 1 131.0251 0.31
132.0329 C7H4N2O- 1 132.0329 0.22
135.0022 C6H3N2S- 1 135.0022 -0.46
135.9862 C6H2NOS- 1 135.9863 -0.62
136.0099 C6H4N2S- 1 136.0101 -1.22
136.994 C6H3NOS- 1 136.9941 -0.59
145.9942 C7H2N2S- 1 145.9944 -1.37
147.0022 C7H3N2S- 1 147.0022 -0.51
147.02 C7H3N2O2- 1 147.02 -0.18
148.0101 C7H4N2S- 1 148.0101 0.03
150.9971 C6H3N2OS- 1 150.9972 -0.57
152.9766 C5HN2O2S- 1 152.9764 1.02
153.9968 C6H4NO2S- 1 153.9968 0.03
162.0309 C7H4N3O2- 1 162.0309 -0.1
162.9971 C7H3N2OS- 1 162.9972 -0.25
164.005 C7H4N2OS- 1 164.005 -0.14
166.992 C6H3N2O2S- 1 166.9921 -0.49
177.0002 C7H3N3OS- 1 177.0002 -0.33
192.9955 C7H3N3O2S- 1 192.9951 1.96
194.0029 C7H4N3O2S- 1 194.003 -0.55
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
50.0035 3460.5 1
57.9756 411127.4 132
60.9753 52041.9 16
65.0145 7302.7 2
65.9986 8288.9 2
70.9835 5912.1 1
72.9753 4594.3 1
77.0145 11465.9 3
78.0223 9402.8 3
81.9757 14747.6 4
83.9913 8233 2
88.9703 80837.2 26
89.0145 6344.5 2
91.0302 7712.3 2
94.9834 3562.1 1
95.9913 6610.5 2
107.9914 6834.4 2
110.991 3965.4 1
115.0301 42009.2 13
119.0249 22600 7
120.009 5417.5 1
120.9992 35137.4 11
121.9943 9191.8 2
122.0124 3383.9 1
123.9863 8685.1 2
124.9939 3700 1
129.0331 3398.6 1
130.0172 61439 19
131.0251 11116.5 3
132.0329 17829.7 5
135.0022 15419 4
135.9862 6424.2 2
136.0099 27433.1 8
136.994 17249.6 5
145.9942 10169.7 3
147.0022 33128.5 10
147.02 52877.1 17
148.0101 831352.8 268
150.9971 56789.1 18
152.9766 4236.4 1
153.9968 7941.8 2
162.0309 605687.2 195
162.9971 127121.2 40
164.005 394569.2 127
166.992 139871.5 45
177.0002 260278.5 83
192.9955 3552.4 1
194.0029 3098903.2 999
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