ACCESSION: MSBNK-BAFG-CSL2311092447
RECORD_TITLE: Salbutamol; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.09
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$NAME: Salbutamol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₃H₂₁NO₃
CH$EXACT_MASS: 239.1521
CH$SMILES: CC(C)(NCC(c1cc(CO)c(O)cc1)O)C
CH$IUPAC: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
CH$LINK: CAS 18559-94-9
CH$LINK: INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 4.69 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 238.1449
MS$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$SPLASH: splash10-03e9-0900000000-739a060632a04cc949ee
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  77.0405 0.1 58
  90.048 0.3 176
  104.0561 0.1 58
  106.0422 0.6 352
  107.0531 0.2 117
  116.0478 0.1 58
  117.0617 0.4 235
  118.0442 0.1 58
  119.0516 1 587
  121.0276 0.2 117
  131.0351 0.4 235
  131.0479 0.2 117
  132.0462 0.8 470
  133.0525 0.2 117
  134.0369 0.6 352
  134.0629 0.1 58
  144.0446 0.8 470
  160.0404 1.7 999
  160.0764 0.6 352
  161.0529 0.6 352
  162.0523 0.1 58
  163.0646 0.3 176
  188.0751 0.2 117
//