ACCESSION: MSBNK-BAFG-CSL23111027339
RECORD_TITLE: 2-Aminobenzothiazole; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0aor-9600000000-ec17e7e7b95a1fab78c7
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  37.0072 11.6 21
  38.0152 11.4 20
  39.0227 178.3 326
  43.0291 9.4 17
  44.9794 14.1 25
  51.0231 25.4 46
  53.0385 45.9 84
  59.9903 12.6 23
  63.0229 43.4 79
  64.0185 15 27
  65.0381 234.3 429
  66.0459 8.8 16
  68.9791 155.3 284
  77.0386 83 152
  80.0489 236.6 433
  81.9879 5.6 10
  82.9955 10.8 19
  90.0338 65 119
  91.0418 67.5 123
  92.0494 31 56
  92.9796 10.3 18
  93.0579 8.9 16
  96.0029 18 32
  97.0111 44.3 81
  106.9951 13.7 25
  108.0029 100.2 183
  109.01 545 999
  118.0526 92.7 169
  123.0132 9.3 17
  124.0219 95.1 174
  132.9982 7.8 14
  134.0061 10.7 19
  150.0247 7 12
  151.0328 31.7 58
//