ACCESSION: MSBNK-BAFG-CSL2311106768
RECORD_TITLE: Salbutamol; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$FOCUSED_ION: PRECURSOR_M/Z 240.1594
MS$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$SPLASH: splash10-005c-9600000000-80b3993191fb530b40cd
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  51.0283 3.4 51
  53.0438 1.2 18
  55.0235 4.9 74
  57.075 6.7 101
  65.0429 7.7 116
  68.0532 0.9 13
  77.0424 66 999
  78.0362 0.7 10
  78.0496 3 45
  79.0429 0.7 10
  79.0572 15.8 239
  80.0523 10.7 161
  81.0363 1.7 25
  81.0593 1 15
  90.0479 1.3 19
  91.0564 64.4 974
  92.0519 2.8 42
  92.0636 1 15
  93.0713 12.7 192
  94.0663 2.2 33
  102.0477 1.3 19
  103.0551 26 393
  104.0498 5 75
  105.0331 0.8 12
  105.0578 6.9 104
  106.0417 0.9 13
  106.0656 2 30
  107.0491 5.8 87
  108.0556 0.7 10
  116.0504 1 15
  117.0574 7.5 113
  118.0645 7.1 107
  119.0481 1.1 16
  119.0721 1.9 28
  120.057 1.2 18
  120.0803 5.4 81
  121.0646 17.7 267
  128.0499 0.9 13
  130.0657 16.3 246
  131.0479 1.7 25
  131.0721 0.9 13
  132.0434 0.7 10
  133.0523 18.6 281
  134.059 1.3 19
  135.0676 1.9 28
  146.0595 2.9 43
  147.0697 1.1 16
  148.0758 2.1 31
//