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Copy pathMSBNK-CASMI_2016-SM821753.txt
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MSBNK-CASMI_2016-SM821753.txt
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ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER 627838
CH$LINK: COMPTOX DTXSID2059512
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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
//