MassBank Record: SM821753



 6-Ethoxy-2-mercaptobenzothiazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: SM821753
RECORD_TITLE: 6-Ethoxy-2-mercaptobenzothiazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8217

CH$NAME: 6-Ethoxy-2-mercaptobenzothiazole CH$NAME: 6-ethoxy-3H-1,3-benzothiazole-2-thione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H9NOS2 CH$EXACT_MASS: 211.01256 CH$SMILES: CCOC1=CC=C2N=C(S)SC2=C1 CH$IUPAC: InChI=1S/C9H9NOS2/c1-2-11-6-3-4-7-8(5-6)13-9(12)10-7/h3-5H,2H2,1H3,(H,10,12) CH$LINK: CAS 120-53-6 CH$LINK: PUBCHEM CID:719344 CH$LINK: INCHIKEY HOASVNMVYBSLSU-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 627838
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 9.968 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 210.0052 MS$FOCUSED_ION: PRECURSOR_M/Z 210.0053 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-001i-0910000000-d84ce7635556b7973cef PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 152.9712 C6H3NS2- 1 152.9712 -0.47 180.9661 C7H3NOS2- 1 180.9662 -0.25 210.0052 C9H8NOS2- 1 210.0053 -0.18 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 152.9712 4465.4 7 180.9661 613662.2 999 210.0052 115155.8 187 //