ACCESSION: MSBNK-BAFG-CSL2311106766
RECORD_TITLE: Salbutamol; 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$NAME: Salbutamol
CH$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 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 4.69 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 240.1594
MS$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$SPLASH: splash10-007k-2900000000-07417bab8653b43aa981
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  55.0232 4.5 23
  57.0754 13.8 72
  77.0413 19.5 103
  79.0569 17.5 92
  80.052 9.5 50
  81.0355 4.4 23
  91.0561 35.4 187
  93.0712 22.7 120
  94.0652 2.7 14
  103.0549 25.6 135
  106.0656 7.9 41
  107.0489 2.4 12
  117.0573 4.5 23
  118.0651 16.2 85
  119.0498 5.4 28
  120.0813 41.7 220
  121.0653 102.4 541
  130.0657 71 375
  131.0498 15.2 80
  131.0713 3.7 19
  133.0528 74.8 395
  135.0673 2.9 15
  136.0745 3.2 16
  146.06 3.2 16
  147.0687 3.4 17
  148.0763 188.9 999
//