ACCESSION: MSBNK-BAFG-CSL2311109424
RECORD_TITLE: Timolol; 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$NAME: Timolol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₃H₂₄N₄O₃S
CH$EXACT_MASS: 316.1569
CH$SMILES: CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O
CH$IUPAC: InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3
CH$LINK: CAS 26839-75-8
CH$LINK: INCHIKEY BLJRIMJGRPQVNF-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 5.513 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 317.1642
MS$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$SPLASH: splash10-01vx-4900000000-4bf4e4afc9f12b82c62f
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  56.0582 9.7 221
  59.9988 0.7 15
  69.0506 2.2 50
  70.0625 0.5 11
  74.01 5.3 120
  74.0655 39.7 905
  86.0628 4 91
  99.0024 4.1 93
  101.0179 1.1 25
  102.9981 0.7 15
  104.017 0.7 15
  113.0719 29.3 668
  118.0345 1.2 27
  126.9961 3.5 79
  127.9928 1.7 38
  130.004 0.7 15
  132.0135 0.5 11
  144.0233 43.8 999
  145.0443 7.8 177
  159.0227 2.9 66
  167.0656 0.5 11
  170.0375 3.3 75
  172.0528 2.7 61
  188.0488 40.8 930
  200.0481 1.5 34
  244.0746 9.6 218
//