ACCESSION: MSBNK-BAFG-CSL23111012822
RECORD_TITLE: Terbutaline; 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$NAME: Terbutaline
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 4.546 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$SPLASH: splash10-0a6r-1900000000-c593087d4d376e45e0cd
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  57.0696 3.5 81
  68.9972 2.7 63
  77.0389 5 116
  79.0538 4.5 105
  82.066 0.7 16
  84.0815 1.4 32
  91.0549 0.7 16
  92.0489 0.9 21
  106.0649 0.9 21
  107.0491 42.8 999
  109.0644 1.2 28
  110.0358 3.3 77
  110.0585 2 46
  116.0483 0.8 18
  125.0601 29.6 690
  134.0604 1.6 37
  135.0443 4 93
  152.0704 14.6 340
//