ACCESSION: MSBNK-BAFG-CSL23111027343
RECORD_TITLE: 2-Aminobenzothiazole; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0a4i-4900000000-611102cccc4c610f52ad
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  39.023 33.7 72
  43.0296 5.8 12
  51.0232 6.6 14
  53.0385 13.7 29
  59.9903 5.1 10
  63.0232 13.4 28
  65.0383 101.6 217
  68.9796 39.9 85
  77.0389 28.7 61
  80.0492 109.2 234
  82.9947 5.3 11
  90.0341 31.5 67
  91.0419 40.2 86
  92.0496 94.3 202
  93.0576 16.6 35
  96.003 8.5 18
  97.0112 38.7 83
  106.9945 9.6 20
  108.0031 54.9 117
  109.01 465.7 999
  110.0181 6.3 13
  118.0526 141.9 304
  119.0609 7.1 15
  123.0145 5.8 12
  124.0212 220.7 473
  134.0062 19.1 40
  150.0251 14.1 30
  151.0318 184.9 396
//