ACCESSION: MSBNK-BAFG-CSL2311106775
RECORD_TITLE: Salbutamol; 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$NAME: Salbutamol
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 4.69 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$SPLASH: splash10-004l-9300000000-3faf41346ca696ece084
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  53.0448 1.4 22
  55.0228 3.4 54
  57.0761 5.8 92
  65.0428 11.5 183
  77.0422 62.6 999
  77.0755 1.7 27
  78.0493 4.1 65
  79.0565 7.1 113
  80.0522 7.2 114
  81.0354 0.9 14
  81.0589 0.7 11
  89.04 0.9 14
  90.0478 1.4 22
  91.0562 49.1 783
  92.0507 1.2 19
  92.0628 0.8 12
  93.0588 1.6 25
  93.0706 4 63
  94.0655 1.1 17
  102.0475 2.1 33
  103.0547 11.1 177
  104.0499 6.2 98
  105.0338 1.8 28
  105.0578 3.5 55
  106.0424 0.7 11
  106.0648 0.8 12
  107.0499 4.2 67
  117.0571 6.4 102
  118.0641 5.5 87
  119.0498 0.7 11
  119.074 1 15
  120.0456 0.8 12
  120.0803 1 15
  121.0647 4 63
  130.0657 4.9 78
  132.046 1.1 17
  133.0519 6 95
  134.0591 1.3 20
  146.0625 1.3 20
//