ACCESSION: MSBNK-Eawag-EQ321002
RECORD_TITLE: Timolol; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3210

CH$NAME: Timolol
CH$NAME: 1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₂₄N₄O₃S
CH$EXACT_MASS: 316.15691
CH$SMILES: CC(C)(C)NCC(O)COC1=NSN=C1N1CCOCC1
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$LINK: CHEBI 39465
CH$LINK: PUBCHEM CID:5478
CH$LINK: INCHIKEY BLJRIMJGRPQVNF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5278

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 317.164
MS$FOCUSED_ION: PRECURSOR_M/Z 317.1642
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-03di-3192000000-5b0483b3dd1622fa8adf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.64
  57.0699 C4H9+ 1 57.0699 -0.47
  74.06 C3H8NO+ 1 74.06 -0.95
  113.0709 C5H9N2O+ 1 113.0709 -0.7
  130.1226 C7H16NO+ 1 130.1226 0.07
  144.0224 C4H6N3OS+ 1 144.0226 -1.52
  158.0924 C6H12N3O2+ 1 158.0924 0.11
  188.0488 C6H10N3O2S+ 1 188.0488 -0.13
  200.0488 C7H10N3O2S+ 1 200.0488 -0.02
  232.0752 C8H14N3O3S+ 1 232.075 0.57
  243.0911 C9H15N4O2S+ 1 243.091 0.15
  244.0751 C9H14N3O3S+ 1 244.075 0.25
  261.1015 C9H17N4O3S+ 1 261.1016 -0.18
  317.1643 C13H25N4O3S+ 1 317.1642 0.26
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  56.0494 14836181 19
  57.0699 32430672 42
  74.06 378392256 490
  113.0709 947546.1 1
  130.1226 18929774 24
  144.0224 1352859.5 1
  158.0924 3379514 4
  188.0488 89254784 115
  200.0488 986982.9 1
  232.0752 1200545 1
  243.0911 22655804 29
  244.0751 225327104 291
  261.1015 770912768 999
  317.1643 285564512 370
//