ACCESSION: MSBNK-BAFG-CSL2311106774
RECORD_TITLE: Salbutamol; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-00al-6900000000-0c6305554770999aa8b5
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  53.044 0.7 13
  55.0228 5.8 114
  57.0742 8.8 173
  65.0434 2.9 57
  68.0542 0.8 15
  77.0419 38.9 768
  78.0483 1.3 25
  79.0571 22.4 442
  80.0516 11.6 229
  81.0357 3.4 67
  91.056 50.6 999
  92.0509 2.6 51
  93.0713 22.3 440
  94.0654 3.3 65
  102.0477 1.1 21
  103.0548 31.2 615
  104.0495 2.1 41
  105.0575 5.8 114
  106.0405 0.9 17
  106.0652 4.3 84
  107.0495 3.2 63
  108.0603 0.6 11
  117.0571 6.4 126
  118.065 11.3 223
  119.0497 2.6 51
  119.0752 0.9 17
  120.0582 0.8 15
  120.0812 18.6 367
  121.0649 50.6 999
  128.0496 1.1 21
  130.0659 34.6 683
  131.0493 6.6 130
  131.0711 1.7 33
  132.0428 0.5 9
  133.0522 39.7 783
  134.0593 1 19
  135.0682 2.6 51
  146.0601 3 59
  147.068 2.9 57
  148.0761 23.1 456
//