MassBank Record: SM821703



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


ACCESSION: SM821703
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 POSITIVE 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$CHROMATOGRAPHY: RETENTION_TIME 9.973 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 391.2299 MS$FOCUSED_ION: PRECURSOR_M/Z 212.0198 MS$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: splash10-03di-0690000000-fa47e707a90ba53a949f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 108.0444 C6H6NO+ 1 108.0444 0.37 122.006 C6H4NS+ 1 122.0059 0.75 125.0056 C6H5OS+ 1 125.0056 0.24 126.0135 C6H6OS+ 1 126.0134 0.67 140.0165 C6H6NOS+ 1 140.0165 0.08 150.0009 C7H4NOS+ 1 150.0008 0.73 151.0087 C7H5NOS+ 1 151.0086 0.56 152.0165 C7H6NOS+ 1 152.0165 0.29 155.9937 C6H6NS2+ 1 155.9936 0.31 156.9776 C6H5OS2+ 1 156.9776 -0.31 179.04 C9H9NOS+ 1 179.0399 0.43 180.0478 C9H10NOS+ 1 180.0478 0.11 182.9809 C7H5NOS2+ 1 182.9807 0.91 183.9887 C7H6NOS2+ 1 183.9885 0.76 212.0199 C9H10NOS2+ 1 212.0198 0.42 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 108.0444 303726.8 13 122.006 29329.7 1 125.0056 126915.8 5 126.0135 150270.6 6 140.0165 186092.3 8 150.0009 410111.9 18 151.0087 2258779.2 101 152.0165 318693.3 14 155.9937 29745.6 1 156.9776 25934.3 1 179.04 302916.1 13 180.0478 53265.8 2 182.9809 280324.7 12 183.9887 10614222 478 212.0199 22159708 999 //