ACCESSION: MSBNK-UFZ-WANA0073213166PH
RECORD_TITLE: 2-Methylbenzothiazole; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: 2-Methylbenzothiazole
CH$NAME: 2-methyl-1,3-benzothiazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₇NS
CH$EXACT_MASS: 149.029920224
CH$SMILES: CC1=NC2=CC=CC=C2S1
CH$IUPAC: InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3
CH$LINK: CAS 120-75-2
CH$LINK: PUBCHEM CID:8446
CH$LINK: INCHIKEY DXYYSGDWQCSKKO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8138
CH$LINK: COMPTOX DTXSID8049208

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-165
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.247 min

MS$FOCUSED_ION: BASE_PEAK 221.0749
MS$FOCUSED_ION: PRECURSOR_M/Z 150.0372
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11572361
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 3.11.2

PK$SPLASH: splash10-0udi-0900000000-4e946dccb5c16fd11b09
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.21
  106.0652 C7H8N+ 1 106.0651 1.1
  109.0106 C6H5S+ 1 109.0106 -0.52
  111.026 C6H7S+ 1 111.0263 -3.05
  117.0572 C8H7N+ 1 117.0573 -0.96
  149.0296 C8H7NS+ 1 149.0294 1.84
  150.0371 C8H8NS+ 1 150.0372 -0.62
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  65.0384 4521.3 1
  106.0652 3750.5 1
  109.0106 1069317 303
  111.026 5097.6 1
  117.0572 26556.6 7
  149.0296 5733.7 1
  150.0371 3520055 999
//