ACCESSION: MSBNK-BAFG-CSL2311109415
RECORD_TITLE: Timolol; 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$NAME: Timolol
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 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: splash10-074l-9500000000-d46418560f542491af96
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  42.0511 0.5 32
  45.044 0.7 46
  56.0584 14.5 952
  57.0432 0.5 32
  59.9985 1.5 98
  68.0434 0.5 32
  68.0576 0.5 32
  69.0516 7 460
  70.058 0.8 52
  71.9943 0.8 52
  74.0124 6.3 414
  74.0662 15.2 999
  84.9901 0.5 32
  85.9732 1.3 85
  86.0622 1.3 85
  99.0037 6.1 400
  101.0192 1.6 105
  113.0724 12.5 821
  126.9986 2.2 144
  127.9912 1.5 98
  130.0064 1 65
  144.0225 13.6 893
  145.0438 1.5 98
  188.0467 1.9 124
//
