ACCESSION: MSBNK-LCSB-LU109851
RECORD_TITLE: 2-Amino-6-nitrobenzothiazole; LC-ESI-QFT; MS2; CE: 15; 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 3660
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3656
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 15
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$FOCUSED_ION: PRECURSOR_INTENSITY 11956150.58594
MS$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$SPLASH: splash10-0006-0900000000-4237fe80fd6ef1ece9ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9756 CNS- 1 57.9757 -1.22
130.0174 C7H2N2O- 1 130.0173 0.88
147.0021 C7H3N2S- 1 147.0022 -0.93
148.0101 C7H4N2S- 1 148.0101 0.34
162.0309 C7H4N3O2- 1 162.0309 0.09
162.997 C7H3N2OS- 1 162.9972 -0.81
164.0051 C7H4N2OS- 1 164.005 0.51
166.9921 C6H3N2O2S- 1 166.9921 -0.13
177.0004 C7H3N3OS- 1 177.0002 0.79
194.0029 C7H4N3O2S- 1 194.003 -0.31
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
57.9756 51556.6 6
130.0174 13117.8 1
147.0021 10591.1 1
148.0101 236170.4 31
162.0309 145804.7 19
162.997 28157.6 3
164.0051 170965.6 22
166.9921 65391.8 8
177.0004 69540.6 9
194.0029 7594539 999
//
