ACCESSION: MSBNK-BAFG-CSL2311106769
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$SPLASH: splash10-007k-2900000000-9904987358964d2c59f3
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  55.0226 2.5 28
  57.0746 8.5 97
  65.0424 1.4 16
  77.0415 18.5 212
  79.0567 9.4 108
  80.0516 5.7 65
  81.0353 2.1 24
  91.0557 25.1 288
  93.0706 11.1 127
  94.0664 2.1 24
  103.0547 15 172
  104.0502 0.9 10
  105.0583 3.7 42
  106.0656 3 34
  107.0491 2.2 25
  117.0572 2.7 31
  118.0649 7.4 85
  119.049 1.9 21
  120.0803 16.4 188
  121.0647 39.4 452
  130.0648 31.9 366
  131.0484 6.7 77
  131.072 1.7 19
  133.0523 28 321
  135.068 1.9 21
  136.0749 1.6 18
  146.0607 1.5 17
  147.0672 2.2 25
  148.0756 86.9 999
  166.0849 4.5 51
  222.1504 1.9 21
//