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MassBank Record: MSBNK-LCSB-LU109856

2-Amino-6-nitrobenzothiazole; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-

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

ACCESSION: MSBNK-LCSB-LU109856
RECORD_TITLE: 2-Amino-6-nitrobenzothiazole; LC-ESI-QFT; MS2; CE: 90; 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 3663
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3661
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 16088742.26123
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$SPLASH: splash10-0a4i-9700000000-c115573bd487460c0b3b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0035 C3N- 1 50.0036 -2.18
  56.9804 C2HS- 1 56.9804 -0.35
  57.9757 CNS- 1 57.9757 -0.43
  60.9754 CHOS- 1 60.9754 0
  64.0193 C4H2N- 1 64.0193 -0.17
  65.0145 C3HN2- 1 65.0145 -0.24
  65.9985 C3NO- 1 65.9985 -0.84
  70.9836 C2HNS- 1 70.9835 1.22
  76.0192 C5H2N- 1 76.0193 -1.01
  80.9804 C4HS- 1 80.9804 -0.09
  81.9757 C3NS- 1 81.9757 0.23
  83.9915 C3H2NS- 1 83.9913 1.48
  88.0194 C6H2N- 1 88.0193 1.28
  88.9704 C2HO2S- 1 88.9703 0.92
  89.0145 C5HN2- 1 89.0145 -0.08
  91.0303 C5H3N2- 1 91.0302 1.03
  94.9835 C4HNS- 1 94.9835 -0.12
  95.9913 C4H2NS- 1 95.9913 -0.14
  96.0038 C5H4S- 1 96.0039 -1.12
  104.038 C6H4N2- 1 104.038 0.11
  104.9804 C6HS- 1 104.9804 -0.52
  105.9757 C5NS- 1 105.9757 -0.06
  106.9961 C6H3S- 1 106.9961 0.15
  107.9914 C5H2NS- 1 107.9913 0.27
  115.0301 C7H3N2- 1 115.0302 -0.29
  119.0251 C6H3N2O- 1 119.0251 0.19
  119.9911 C6H2NS- 1 119.9913 -1.66
  120.9992 C6H3NS- 1 120.9992 0.02
  123.9867 C5H2NOS- 1 123.9863 3.32
  130.0172 C7H2N2O- 1 130.0173 -0.3
  131.0252 C7H3N2O- 1 131.0251 0.66
  132.0329 C7H4N2O- 1 132.0329 0.1
  132.9867 C6HN2S- 1 132.9866 0.52
  135.0023 C6H3N2S- 1 135.0022 0.44
  135.9862 C6H2NOS- 1 135.9863 -0.73
  145.9944 C7H2N2S- 1 145.9944 0.09
  147.0023 C7H3N2S- 1 147.0022 0.53
  147.0201 C7H3N2O2- 1 147.02 0.34
  148.0101 C7H4N2S- 1 148.0101 0.54
  150.9972 C6H3N2OS- 1 150.9972 0.44
  153.997 C6H4NO2S- 1 153.9968 1.41
  162.0309 C7H4N3O2- 1 162.0309 0.18
  162.9973 C7H3N2OS- 1 162.9972 0.59
  164.0049 C7H4N2OS- 1 164.005 -0.61
  177.0002 C7H3N3OS- 1 177.0002 -0.07
  178.9915 C7H3N2O2S- 1 178.9921 -3.16
  194.0027 C7H4N3O2S- 1 194.003 -1.33
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  50.0035 14003.3 15
  56.9804 36022.1 39
  57.9757 916831.8 999
  60.9754 60039.2 65
  64.0193 6714.7 7
  65.0145 11819 12
  65.9985 7808.1 8
  70.9836 10715.6 11
  76.0192 2874.3 3
  80.9804 11316.6 12
  81.9757 28694.2 31
  83.9915 3265.6 3
  88.0194 3885.1 4
  88.9704 11654.5 12
  89.0145 7864.6 8
  91.0303 10902.7 11
  94.9835 6925.2 7
  95.9913 3753.2 4
  96.0038 6392.4 6
  104.038 8641.4 9
  104.9804 8043 8
  105.9757 6058.2 6
  106.9961 161773.5 176
  107.9914 45130.5 49
  115.0301 106867.7 116
  119.0251 25497.4 27
  119.9911 7029.3 7
  120.9992 91746.2 99
  123.9867 2440.5 2
  130.0172 18032.7 19
  131.0252 4317.6 4
  132.0329 137341.8 149
  132.9867 2681.9 2
  135.0023 15737.8 17
  135.9862 14293.4 15
  145.9944 6654.2 7
  147.0023 15012.7 16
  147.0201 23352.1 25
  148.0101 76264.6 83
  150.9972 26995.9 29
  153.997 2511.1 2
  162.0309 93783.2 102
  162.9973 22335 24
  164.0049 5759.5 6
  177.0002 7984.2 8
  178.9915 2265.6 2
  194.0027 8913.3 9
//

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