ACCESSION: MSBNK-BAFG-CSL23111027340
RECORD_TITLE: 2-Aminobenzothiazole; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-014i-9100000000-3e483d089dc0c11df670
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  37.0072 28.6 138
  38.0152 25.6 123
  39.0226 183.8 888
  41.0255 2.1 10
  43.0291 11.2 54
  44.9794 19.1 92
  47.9899 2.1 10
  50.0151 9.2 44
  51.0228 47.3 228
  52.0184 2.4 11
  53.0386 51.2 247
  57.9879 2.8 13
  59.9903 17.5 84
  62.0151 5.8 28
  63.0227 53 256
  64.0185 40.3 194
  65.0381 206.6 999
  66.0465 5.1 24
  68.979 167.1 808
  69.9873 4.5 21
  70.9955 2.9 14
  74.0151 2.3 11
  77.0384 51.4 248
  80.0494 88 425
  80.9797 3.4 16
  81.9873 12.7 61
  82.9947 5.9 28
  90.0339 31 149
  91.0418 26.1 126
  92.0498 4.9 23
  92.9799 14 67
  94.9954 9.9 47
  96.003 13.3 64
  97.0108 13.7 66
  106.9943 5.9 28
  108.0029 58.5 282
  109.0107 105.8 511
  118.0525 13.9 67
  123.0139 2.2 10
  124.0219 7.6 36
  132.9968 3 14
//