ACCESSION: MSBNK-UFZ-WANA007325AF82PH
RECORD_TITLE: 2-Methylbenzothiazole; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0pb9-0900000000-cbdf36570859c5a8089f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.09
  68.9793 C3HS+ 1 68.9793 -0.1
  106.0652 C7H8N+ 1 106.0651 0.23
  108.0031 C6H4S+ 1 108.0028 2.52
  109.0107 C6H5S+ 1 109.0106 0.25
  111.0263 C6H7S+ 1 111.0263 -0.23
  116.0496 C8H6N+ 1 116.0495 1.27
  117.0573 C8H7N+ 1 117.0573 0.09
  123.0265 C7H7S+ 1 123.0263 1.72
  135.0136 C7H5NS+ 1 135.0137 -1.18
  149.0296 C8H7NS+ 1 149.0294 1.53
  150.0372 C8H8NS+ 1 150.0372 0.19
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.0384 83498.7 48
  68.9793 5568.8 3
  106.0652 8769.1 5
  108.0031 5311.9 3
  109.0107 1737130.2 999
  111.0263 7769.2 4
  116.0496 1940.3 1
  117.0573 36258.9 20
  123.0265 2196.5 1
  135.0136 4532.3 2
  149.0296 12835 7
  150.0372 1428356.4 821
//