ACCESSION: MSBNK-BAFG-CSL23111027341
RECORD_TITLE: 2-Aminobenzothiazole; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-014r-9000000000-7159aecba9b4ee05f84b
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  35.9994 3.6 18
  37.0073 50.3 260
  38.015 42.4 219
  39.0226 193.2 999
  41.026 2.1 10
  43.0289 14.4 74
  44.9794 23.9 123
  47.9907 2.2 11
  49.0076 2 10
  50.0153 21.1 109
  51.0229 63.6 328
  52.0184 2.9 14
  53.0385 34.3 177
  57.9877 4.3 22
  59.9901 23.3 120
  61.0066 2.3 11
  62.015 13.4 69
  63.0227 52.7 272
  64.0184 42 217
  65.0382 124.6 644
  66.0463 2.6 13
  67.9712 5 25
  68.979 169.1 874
  69.9875 3.5 18
  70.9953 2.1 10
  74.0149 4.1 21
  77.0386 22.9 118
  80.0493 26.8 138
  80.9797 4.6 23
  81.9873 16.1 83
  82.9959 3.2 16
  90.0335 8.8 45
  91.0416 7 36
  91.9717 2.2 11
  92.9797 19 98
  94.995 6.5 33
  96.0029 4.8 24
  97.0112 3.1 16
  106.9959 2.5 12
  108.0024 24.1 124
  109.0105 17.3 89
//