ACCESSION: MSBNK-Eawag-EQ321003
RECORD_TITLE: Timolol; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-00di-9340000000-6db94e778d15328138f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.08
57.0699 C4H9+ 1 57.0699 -0.12
74.06 C3H8NO+ 1 74.06 -0.81
86.06 C4H8NO+ 1 86.06 -0.82
100.0756 C5H10NO+ 1 100.0757 -0.8
104.0165 C3H6NOS+ 1 104.0165 0.47
113.0708 C5H9N2O+ 1 113.0709 -0.79
118.0321 C4H8NOS+ 1 118.0321 -0.43
130.1227 C7H16NO+ 1 130.1226 0.23
132.0114 C4H6NO2S+ 1 132.0114 0.56
144.0226 C4H6N3OS+ 1 144.0226 0.21
145.043 C5H9N2OS+ 1 145.043 -0.14
158.0924 C6H12N3O2+ 1 158.0924 -0.02
159.0223 C5H7N2O2S+ 2 159.0223 0.03
170.0385 C6H8N3OS+ 1 170.0383 1.59
172.0539 C6H10N3OS+ 1 172.0539 -0.11
175.0534 C6H11N2O2S+ 1 175.0536 -0.89
188.0488 C6H10N3O2S+ 1 188.0488 -0.13
200.0488 C7H10N3O2S+ 1 200.0488 -0.22
214.0644 C8H12N3O2S+ 1 214.0645 -0.3
232.0749 C8H14N3O3S+ 1 232.075 -0.68
243.0911 C9H15N4O2S+ 1 243.091 0.4
244.0751 C9H14N3O3S+ 1 244.075 0.13
261.1016 C9H17N4O3S+ 1 261.1016 0.08
317.1642 C13H25N4O3S+ 1 317.1642 -0.12
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
56.0495 73875328 126
57.0699 72361568 123
74.06 583302784 999
86.06 7739780 13
100.0756 716027.3 1
104.0165 1012425.4 1
113.0708 19655224 33
118.0321 1260686.9 2
130.1227 5488780 9
132.0114 1064943.2 1
144.0226 24617350 42
145.043 12971930 22
158.0924 3277245.5 5
159.0223 5182282 8
170.0385 1217570.2 2
172.0539 7923115 13
175.0534 971945.2 1
188.0488 223914800 383
200.0488 11377368 19
214.0644 1758076.4 3
232.0749 685131.2 1
243.0911 14946967 25
244.0751 252811648 432
261.1016 71245744 122
317.1642 2644717.2 4
//
