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MassBank Record: MSBNK-LCSB-LU109806

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-LU109806
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 7557
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7554
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 14.474 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 196.0175
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2274224.75
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$SPLASH: splash10-001i-1900000000-d59d1055abb27dab530d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.9902 CH2NS+ 1 59.9902 -0.66
  61.0106 C2H5S+ 1 61.0106 -0.04
  67.0416 C4H5N+ 1 67.0417 -0.61
  72.0443 C3H6NO+ 1 72.0444 -1.91
  79.0417 C5H5N+ 1 79.0417 0.15
  80.0495 C5H6N+ 1 80.0495 0.03
  84.0029 C4H4S+ 1 84.0028 0.83
  88.0216 C3H6NS+ 1 88.0215 0.93
  89.0248 C6H3N+ 1 89.026 -12.96
  91.0417 C6H5N+ 1 91.0417 0.45
  92.0495 C6H6N+ 1 92.0495 0.38
  95.0366 C5H5NO+ 1 95.0366 0.05
  96.0028 C5H4S+ 1 96.0028 0.27
  99.0137 C4H5NS+ 1 99.0137 -0.23
  105.0447 C6H5N2+ 1 105.0447 0.09
  106.0526 C6H6N2+ 1 106.0525 0.49
  108.0028 C6H4S+ 1 108.0028 -0.07
  110.0061 C5H4NS+ 1 110.0059 2.04
  111.0138 C5H5NS+ 1 111.0137 0.41
  111.9978 C5H4OS+ 2 111.9977 0.15
  118.0525 C7H6N2+ 1 118.0525 0
  122.006 C6H4NS+ 1 122.0059 0.6
  123.0138 C6H5NS+ 1 123.0137 0.25
  126.0246 C5H6N2S+ 1 126.0246 -0.49
  127.9927 C5H4O2S+ 2 127.9927 0.2
  128.0289 C4H6N3S+ 1 128.0277 9.54
  132.9981 C7H3NS+ 1 132.9981 0.29
  138.0247 C6H6N2S+ 1 138.0246 0.74
  149.0169 C7H5N2S+ 1 149.0168 0.66
  150.0247 C7H6N2S+ 1 150.0246 0.58
  153.0117 C6H5N2OS+ 1 153.0117 -0.02
  165.0118 C7H5N2OS+ 1 165.0117 0.55
  166.0197 C7H6N2OS+ 1 166.0195 0.94
  182.0145 C7H6N2O2S+ 1 182.0144 0.24
  184.019 C6H6N3O2S+ 1 184.0175 8
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  59.9902 13866.3 10
  61.0106 16639 13
  67.0416 16390.4 12
  72.0443 3640.1 2
  79.0417 10146 7
  80.0495 25646 20
  84.0029 6753.9 5
  88.0216 5067.7 3
  89.0248 2955.4 2
  91.0417 69201.5 54
  92.0495 6008.4 4
  95.0366 8177.6 6
  96.0028 433594.4 339
  99.0137 7826.6 6
  105.0447 15454.9 12
  106.0526 49897.5 39
  108.0028 16060.9 12
  110.0061 9614.3 7
  111.0138 37732.1 29
  111.9978 10322.8 8
  118.0525 73288.7 57
  122.006 46558.8 36
  123.0138 534309.3 418
  126.0246 15224.6 11
  127.9927 91389.6 71
  128.0289 11004.6 8
  132.9981 16616.9 13
  138.0247 31964 25
  149.0169 23095.8 18
  150.0247 631046.9 493
  153.0117 11020.5 8
  165.0118 35953.4 28
  166.0197 25976.7 20
  182.0145 1276573.5 999
  184.019 5392.8 4
//

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