ACCESSION: MSBNK-Eawag-EQ321009
RECORD_TITLE: Timolol; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-0a4i-9000000000-e1cdd22ed32eacd8d186
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.3
53.0134 C2HN2+ 1 53.0134 -1.22
53.9974 C2NO+ 1 53.9974 0
54.0339 C3H4N+ 1 54.0338 0.82
55.0291 C2H3N2+ 1 55.0291 0.83
56.0495 C3H6N+ 1 56.0495 0.44
57.0335 C3H5O+ 1 57.0335 -0.37
57.0699 C4H9+ 1 57.0699 0.76
57.9746 CNS+ 1 57.9746 0.58
57.9871 C2H2S+ 1 57.9872 -0.39
58.065 C3H8N+ 1 58.0651 -1.48
58.9823 CHNS+ 1 58.9824 -1.55
58.995 C2H3S+ 1 58.995 0.21
59.9903 CH2NS+ 1 59.9902 0.06
62.0059 CH4NS+ 1 62.0059 -0.11
67.029 C3H3N2+ 1 67.0291 -1.11
67.0416 C4H5N+ 1 67.0417 -0.31
67.9891 C3O2+ 1 67.9893 -1.92
68.0129 C3H2NO+ 1 68.0131 -2.35
68.0368 C3H4N2+ 1 68.0369 -1.17
68.0495 C4H6N+ 1 68.0495 0.21
69.0447 C3H5N2+ 1 69.0447 0.22
70.0288 C3H4NO+ 1 70.0287 0.28
71.9903 C2H2NS+ 1 71.9902 0.05
73.9696 CNOS+ 1 73.9695 0.66
74.0059 C2H4NS+ 1 74.0059 -0.09
74.06 C3H8NO+ 1 74.06 -0.54
74.9773 CHNOS+ 1 74.9773 0.05
75.9851 CH2NOS+ 1 75.9852 -1.2
78.0086 C3N3+ 1 78.0087 -1.07
80.0492 C5H6N+ 1 80.0495 -3.07
84.9854 C2HN2S+ 1 84.9855 -0.65
85.9695 C2NOS+ 1 85.9695 -0.24
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
52.0182 146038.8438 16
53.0023 2847719.8 323
53.0134 529489.8 60
53.9974 1049620 119
54.0339 942201.2 107
55.0291 1056534.1 120
56.0495 8780521 999
57.0335 166921.1 18
57.0699 943999.2 107
57.9746 1602764.4 182
57.9871 240800.1 27
58.065 504245.4 57
58.9823 197919.8 22
58.995 1231082.2 140
59.9903 4046711.2 460
62.0059 193190.6 21
67.029 258714.2 29
67.0416 173266 19
67.9891 549558.2 62
68.0129 148963.6 16
68.0368 166023.5 18
68.0495 176909.3 20
69.0447 6371011 724
70.0288 170574.6 19
71.9903 713719.5 81
73.9696 923819.9 105
74.0059 2571815.5 292
74.06 888198.8 101
74.9773 143815.4 16
75.9851 126824.4 14
78.0086 219131.9 24
80.0492 174566.2 19
84.9854 459639.2 52
85.9695 1561843.6 177
//
