ACCESSION: MSBNK-LCSB-LU109803
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_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7565
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7563
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 14.491 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 2936858.5625
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$SPLASH: splash10-0f8a-0900000000-39c83d95b744ac7bd811
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.9902 CH2NS+ 1 59.9902 -0.16
  61.0106 C2H5S+ 1 61.0106 -0.55
  84.0028 C4H4S+ 1 84.0028 -0.42
  96.0029 C5H4S+ 1 96.0028 0.36
  111.9976 C5H4OS+ 2 111.9977 -1.4
  123.0133 C6H5NS+ 1 123.0137 -3.21
  126.0248 C5H6N2S+ 1 126.0246 1.74
  138.0246 C6H6N2S+ 1 138.0246 0.21
  150.0247 C7H6N2S+ 1 150.0246 0.43
  153.0119 C6H5N2OS+ 1 153.0117 1.04
  166.0196 C7H6N2OS+ 1 166.0195 0.56
  182.0145 C7H6N2O2S+ 1 182.0144 0.15
  184.0187 C6H6N3O2S+ 1 184.0175 6.17
  196.0176 C7H6N3O2S+ 1 196.0175 0.61
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  59.9902 3579.9 2
  61.0106 8399.3 5
  84.0028 2102.1 1
  96.0029 1941.5 1
  111.9976 2932.2 1
  123.0133 2463.1 1
  126.0248 14025.1 8
  138.0246 48591.4 30
  150.0247 815527.3 515
  153.0119 10064.3 6
  166.0196 114089.4 72
  182.0145 1581143.2 999
  184.0187 6959.2 4
  196.0176 1015388.1 641
//