ACCESSION: MSBNK-Eawag-EQ321007
RECORD_TITLE: Timolol; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0ab9-9100000000-bd900d8cca0824ecca36
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.55
53.0135 C2HN2+ 1 53.0134 1.05
53.9975 C2NO+ 1 53.9974 0.55
54.0339 C3H4N+ 1 54.0338 0.82
55.0291 C2H3N2+ 1 55.0291 0.28
55.0543 C4H7+ 1 55.0542 0.61
56.0495 C3H6N+ 1 56.0495 0.61
57.0335 C3H5O+ 1 57.0335 0.33
57.0699 C4H9+ 1 57.0699 0.41
57.9746 CNS+ 1 57.9746 0.75
57.9872 C2H2S+ 1 57.9872 0.99
58.0652 C3H8N+ 1 58.0651 0.59
58.9823 CHNS+ 1 58.9824 -1.55
58.995 C2H3S+ 1 58.995 0.38
59.9903 CH2NS+ 1 59.9902 0.56
61.0107 C2H5S+ 1 61.0106 0.2
62.0059 CH4NS+ 1 62.0059 0.86
67.0291 C3H3N2+ 1 67.0291 0.08
67.0417 C4H5N+ 1 67.0417 0.74
67.9893 C3O2+ 1 67.9893 0.28
68.0369 C3H4N2+ 1 68.0369 0.01
68.0495 C4H6N+ 1 68.0495 0.8
69.0447 C3H5N2+ 1 69.0447 0.22
70.0288 C3H4NO+ 1 70.0287 1.14
70.0525 C3H6N2+ 1 70.0525 -0.57
70.0652 C4H8N+ 1 70.0651 1.35
71.0603 C3H7N2+ 1 71.0604 -1.05
71.9903 C2H2NS+ 1 71.9902 0.19
72.0443 C3H6NO+ 1 72.0444 -0.56
73.9695 CNOS+ 1 73.9695 -0.28
74.0059 C2H4NS+ 1 74.0059 0.05
74.06 C3H8NO+ 1 74.06 0
74.9774 CHNOS+ 1 74.9773 0.85
75.0012 CH3N2S+ 1 75.0011 0.59
75.9852 CH2NOS+ 1 75.9852 0.12
76.0215 C2H6NS+ 1 76.0215 -0.22
81.0447 C4H5N2+ 1 81.0447 -0.8
83.0604 C4H7N2+ 1 83.0604 0.67
84.0319 C3H4N2O+ 1 84.0318 1.38
84.0444 C4H6NO+ 1 84.0444 0.59
84.9856 C2HN2S+ 1 84.9855 0.64
85.0397 C3H5N2O+ 1 85.0396 0.24
85.9695 C2NOS+ 1 85.9695 0.22
86.0059 C3H4NS+ 1 86.0059 0.27
86.0601 C4H8NO+ 1 86.06 0.11
87.9852 C2H2NOS+ 1 87.9852 0.78
88.0758 C4H10NO+ 1 88.0757 0.9
95.024 C4H3N2O+ 1 95.024 -0.1
95.0605 C5H7N2+ 1 95.0604 1
99.0012 C3H3N2S+ 1 99.0011 0.35
101.0169 C3H5N2S+ 1 101.0168 0.54
102.0009 C3H4NOS+ 1 102.0008 0.97
110.0475 C5H6N2O+ 1 110.0475 0.23
111.0555 C5H7N2O+ 1 111.0553 1.81
112.0633 C5H8N2O+ 1 112.0631 1.48
113.0346 C4H5N2O2+ 1 113.0346 0.41
113.071 C5H9N2O+ 1 113.0709 0.27
117.0116 C3H5N2OS+ 1 117.0117 -0.6
118.007 C2H4N3OS+ 1 118.007 0.6
126.0119 C4H4N3S+ 1 126.012 -1.23
126.9961 C4H3N2OS+ 1 126.9961 0.16
127.9914 C3H2N3OS+ 1 127.9913 0.4
130.007 C3H4N3OS+ 1 130.007 0.24
144.0227 C4H6N3OS+ 1 144.0226 0.42
145.0068 C4H5N2O2S+ 2 145.0066 1.14
145.0431 C5H9N2OS+ 1 145.043 0.62
146.002 C3H4N3O2S+ 2 146.0019 0.59
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
53.0022 1889928.1 26
53.0135 308401.3 4
53.9975 128856 1
54.0339 1107649.5 15
55.0291 953336 13
55.0543 245157.6 3
56.0495 71818736 999
57.0335 2293251.2 31
57.0699 19124188 266
57.9746 305185.3 4
57.9872 192671.3 2
58.0652 2928811.8 40
58.9823 149494.4 2
58.995 2543365 35
59.9903 10721392 149
61.0107 151336 2
62.0059 1976308.4 27
67.0291 264953.2 3
67.0417 534921.8 7
67.9893 529680.6 7
68.0369 929546.9 12
68.0495 1067615.1 14
69.0447 38361588 533
70.0288 287356.7 3
70.0525 2055286.9 28
70.0652 435742.5 6
71.0603 224110.9 3
71.9903 2791602.8 38
72.0443 301105.8 4
73.9695 1819266 25
74.0059 35997436 500
74.06 32091244 446
74.9774 239687.9 3
75.0012 549853.4 7
75.9852 323001.6 4
76.0215 235945.3 3
81.0447 191615.5 2
83.0604 181033.6 2
84.0319 225148.5 3
84.0444 214606.9 2
84.9856 1761916.6 24
85.0397 741097.8 10
85.9695 5061189 70
86.0059 671488 9
86.0601 2719931.8 37
87.9852 621768.9 8
88.0758 210965.4 2
95.024 141398.6 1
95.0605 305771.8 4
99.0012 1952689 27
101.0169 2892303.5 40
102.0009 290063.6 4
110.0475 134756.4 1
111.0555 165682 2
112.0633 269366.3 3
113.0346 1335889 18
113.071 15682084 218
117.0116 133870.9 1
118.007 533493.2 7
126.0119 229315.7 3
126.9961 261411.2 3
127.9914 1909534.6 26
130.007 970593.8 13
144.0227 6600936 91
145.0068 898860.2 12
145.0431 685920.8 9
146.002 163922.2 2
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