ACCESSION: MSBNK-BAFG-CSL23111012819
RECORD_TITLE: Terbutaline; 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$NAME: Terbutaline
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₂H₁₉NO₃
CH$EXACT_MASS: 225.1365
CH$SMILES: CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O
CH$IUPAC: InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3
CH$LINK: CAS 46719-29-3
CH$LINK: INCHIKEY XWTYSIMOBUGWOL-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$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 4.546 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 226.1438
MS$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$SPLASH: splash10-004i-9200000000-95cac0fed2eedbe9cc07
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  39.0221 0.7 46
  41.0384 0.6 39
  51.0227 1.6 106
  55.0184 0.7 46
  57.0702 1.5 99
  65.0385 0.7 46
  67.0413 0.5 33
  68.9972 3.3 219
  77.0384 15 999
  79.0538 2.4 159
  81.0336 0.7 46
  82.0412 0.7 46
  89.0401 1 66
  107.0489 5.4 359
  110.0367 3.8 253
//