ACCESSION: MSBNK-BAFG-CSL23111027342
RECORD_TITLE: 2-Aminobenzothiazole; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: 2-Aminobenzothiazole
CH$COMPOUND_CLASS:
CH$FORMULA: C₇H₆N₂S
CH$EXACT_MASS: 150.0252
CH$SMILES: C1=CC=C2C(=C1)N=C(S2)N
CH$IUPAC: InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)
CH$LINK: CAS 136-95-8
CH$LINK: INCHIKEY UHGULLIUJBCTEF-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF X500R SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.985 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 151.0325
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-00kr-9000000000-bdf6bcce76864180e4aa
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  35.9993 6.1 30
  37.0072 72 361
  38.0149 60.6 304
  39.0226 198.9 999
  41.0261 2 10
  43.029 17.8 89
  44.9795 26.2 131
  49.0068 4.5 22
  50.015 34.2 171
  51.0227 56.6 284
  52.0183 4.3 21
  53.0384 16.8 84
  57.9876 3.9 19
  59.9902 26.4 132
  61.0072 4.4 22
  62.0151 21.3 106
  63.0229 40 200
  64.0185 34.7 174
  65.0384 42.6 213
  67.9719 9.5 47
  68.9792 157.1 789
  69.9864 3.7 18
  74.0148 6.7 33
  77.0389 8.8 44
  80.0497 10.3 51
  80.9796 6.8 34
  81.9873 12.8 64
  90.0341 2.8 14
  91.9712 3.7 18
  92.9794 16.6 83
  94.995 5.8 29
  106.9957 2.3 11
  108.0028 6.9 34
  109.0105 2.6 13
//