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MassBank Record: MSBNK-LCSB-LU109805

2-Amino-6-nitrobenzothiazole; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU109805
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_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7532
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7530
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 14.491 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 196.0175
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1636453.625
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$SPLASH: splash10-001i-0900000000-57d62a74c8fd723ab24a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.9903 CH2NS+ 1 59.9902 0.47
  61.0106 C2H5S+ 1 61.0106 -0.11
  63.0229 C5H3+ 1 63.0229 -0.17
  67.0416 C4H5N+ 1 67.0417 -0.62
  72.0029 C3H4S+ 1 72.0028 0.52
  80.0494 C5H6N+ 1 80.0495 -0.44
  84.0028 C4H4S+ 1 84.0028 -0.23
  91.0416 C6H5N+ 1 91.0417 -0.29
  92.0493 C6H6N+ 1 92.0495 -1.6
  96.0028 C5H4S+ 1 96.0028 -0.28
  99.0137 C4H5NS+ 1 99.0137 -0.23
  105.0447 C6H5N2+ 1 105.0447 0.24
  106.0525 C6H6N2+ 1 106.0525 -0.52
  108.0028 C6H4S+ 1 108.0028 -0.56
  110.0061 C5H4NS+ 1 110.0059 1.98
  111.0137 C5H5NS+ 1 111.0137 0.22
  111.9977 C5H4OS+ 2 111.9977 -0.38
  118.0525 C7H6N2+ 1 118.0525 -0.75
  122.0059 C6H4NS+ 1 122.0059 0.17
  123.0137 C6H5NS+ 1 123.0137 -0.3
  126.0247 C5H6N2S+ 1 126.0246 0.29
  127.9927 C5H4O2S+ 2 127.9927 0.18
  128.0291 C4H6N3S+ 1 128.0277 11.13
  138.0246 C6H6N2S+ 1 138.0246 -0.01
  149.0169 C7H5N2S+ 1 149.0168 0.41
  150.0246 C7H6N2S+ 1 150.0246 -0.08
  153.0116 C6H5N2OS+ 1 153.0117 -0.65
  165.0118 C7H5N2OS+ 1 165.0117 0.26
  166.0194 C7H6N2OS+ 1 166.0195 -0.73
  182.0144 C7H6N2O2S+ 1 182.0144 -0.27
  184.0184 C6H6N3O2S+ 1 184.0175 4.68
  196.0173 C7H6N3O2S+ 1 196.0175 -1.18
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  59.9903 5028.3 2
  61.0106 15997.1 9
  63.0229 1935.4 1
  67.0416 3436.9 1
  72.0029 3380.9 1
  80.0494 8659.3 4
  84.0028 3639.2 2
  91.0416 12490.8 7
  92.0493 2111.3 1
  96.0028 109151 61
  99.0137 2393.8 1
  105.0447 5690.6 3
  106.0525 23062.1 12
  108.0028 4002.4 2
  110.0061 3176.5 1
  111.0137 25481.1 14
  111.9977 3813.2 2
  118.0525 31999.5 18
  122.0059 9553.6 5
  123.0137 243007.6 136
  126.0247 20647.1 11
  127.9927 21571.5 12
  128.0291 2867.8 1
  138.0246 56166.6 31
  149.0169 7782.9 4
  150.0246 882426.3 497
  153.0116 14167.7 7
  165.0118 22450.3 12
  166.0194 40820 22
  182.0144 1773110.1 999
  184.0184 10882.2 6
  196.0173 19700.7 11
//

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