ACCESSION: MSBNK-CASMI_2016-SM814802
RECORD_TITLE: 2-Methylnaphtho(1,2-d)thiazole; 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 8148

CH$NAME: 2-Methylnaphtho(1,2-d)thiazole
CH$NAME: 2-Methylnaphtho[1,2-d]thiazole
CH$NAME: 2-methylbenzo[e][1,3]benzothiazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₉NS
CH$EXACT_MASS: 199.04557
CH$SMILES: CC1=NC2=C(S1)C=CC1=CC=CC=C21
CH$IUPAC: InChI=1S/C12H9NS/c1-8-13-12-10-5-3-2-4-9(10)6-7-11(12)14-8/h2-7H,1H3
CH$LINK: CAS 2682-45-3
CH$LINK: PUBCHEM CID:75892
CH$LINK: INCHIKEY OUXMJRMYZCEVKO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 68397
CH$LINK: COMPTOX DTXSID7062588

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 POSITIVE
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 11.723 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 200.0526
MS$FOCUSED_ION: PRECURSOR_M/Z 200.0528
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$SPLASH: splash10-0udi-0290000000-a643f36ba208b280d15d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0542 C9H7+ 1 115.0542 -0.39
  159.0263 C10H7S+ 1 159.0263 -0.13
  167.0725 C12H9N+ 1 167.073 -2.86
  168.0807 C12H10N+ 1 168.0808 -0.64
  185.0295 C11H7NS+ 1 185.0294 0.72
  199.045 C12H9NS+ 1 199.045 -0.06
  200.0528 C12H10NS+ 1 200.0528 -0.26
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  115.0542 6562952.5 34
  159.0263 35541740 188
  167.0725 265163.3 1
  168.0807 296183 1
  185.0295 218584.8 1
  199.045 188939.9 1
  200.0528 188438576 999
//