ACCESSION: MSBNK-Eawag-EQ321005
RECORD_TITLE: Timolol; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-05fr-9500000000-28b8084565254a4d462f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.73
56.0495 C3H6N+ 1 56.0495 0.26
57.0699 C4H9+ 1 57.0699 0.06
58.0651 C3H8N+ 1 58.0651 -0.1
58.995 C2H3S+ 1 58.995 -0.47
59.9903 CH2NS+ 1 59.9902 0.06
62.0059 CH4NS+ 1 62.0059 -0.11
67.9894 C3O2+ 1 67.9893 1.17
68.0494 C4H6N+ 1 68.0495 -0.52
69.0447 C3H5N2+ 1 69.0447 -0.36
70.0525 C3H6N2+ 1 70.0525 -0.85
70.0651 C4H8N+ 1 70.0651 0.06
71.0604 C3H7N2+ 1 71.0604 0.22
71.9902 C2H2NS+ 1 71.9902 -0.65
74.0059 C2H4NS+ 1 74.0059 -0.36
74.06 C3H8NO+ 1 74.06 -0.54
76.0215 C2H6NS+ 1 76.0215 -0.88
85.0396 C3H5N2O+ 1 85.0396 -0.34
85.0522 C4H7NO+ 1 85.0522 0.29
85.9694 C2NOS+ 1 85.9695 -0.83
86.0059 C3H4NS+ 1 86.0059 -0.31
86.06 C4H8NO+ 1 86.06 -0.35
87.9851 C2H2NOS+ 1 87.9852 -1.04
88.0217 C3H6NS+ 1 88.0215 1.86
88.0757 C4H10NO+ 1 88.0757 -0.34
95.0605 C5H7N2+ 1 95.0604 0.9
99.0011 C3H3N2S+ 1 99.0011 0.05
101.0168 C3H5N2S+ 1 101.0168 0.04
102.0009 C3H4NOS+ 1 102.0008 0.77
102.9961 C2H3N2OS+ 1 102.9961 0.19
104.0165 C3H6NOS+ 1 104.0165 0.08
111.0553 C5H7N2O+ 1 111.0553 0.28
112.063 C5H8N2O+ 1 112.0631 -0.93
113.0709 C5H9N2O+ 1 113.0709 0.01
114.9961 C3H3N2OS+ 1 114.9961 0.17
116.0275 C3H6N3S+ 1 116.0277 -2.11
118.0321 C4H8NOS+ 1 118.0321 -0.35
126.0121 C4H4N3S+ 1 126.012 0.6
126.9961 C4H3N2OS+ 1 126.9961 0.16
127.0324 C5H7N2S+ 1 127.0324 -0.12
127.0501 C5H7N2O2+ 1 127.0502 -0.9
127.9914 C3H2N3OS+ 1 127.9913 0.4
128.0277 C4H6N3S+ 1 128.0277 -0.11
128.9994 C3H3N3OS+ 1 128.9991 1.98
130.0071 C3H4N3OS+ 1 130.007 0.93
132.0113 C4H6NO2S+ 1 132.0114 -0.65
138.066 C6H8N3O+ 1 138.0662 -1.15
142.0071 C4H4N3OS+ 1 142.007 1.2
143.0274 C5H7N2OS+ 1 143.0274 0.49
144.0226 C4H6N3OS+ 1 144.0226 0.28
145.0066 C4H5N2O2S+ 2 145.0066 0.04
145.043 C5H9N2OS+ 1 145.043 0.14
154.0613 C6H8N3O2+ 1 154.0611 1.28
158.0384 C5H8N3OS+ 1 158.0383 0.89
158.0927 C6H12N3O2+ 1 158.0924 1.94
159.0223 C5H7N2O2S+ 2 159.0223 0.41
160.0176 C4H6N3O2S+ 2 160.0175 0.23
167.0689 C7H9N3O2+ 1 167.0689 -0.29
168.0227 C6H6N3OS+ 1 168.0226 0.6
170.0383 C6H8N3OS+ 1 170.0383 0.06
172.054 C6H10N3OS+ 1 172.0539 0.35
186.0334 C6H8N3O2S+ 1 186.0332 1.32
188.0488 C6H10N3O2S+ 1 188.0488 0.09
200.0489 C7H10N3O2S+ 1 200.0488 0.28
244.0751 C9H14N3O3S+ 1 244.075 0.25
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
53.0022 820807.4 3
56.0495 137622080 544
57.0699 75101488 297
58.0651 2618636 10
58.995 820182.7 3
59.9903 6232891.5 24
62.0059 3464082 13
67.9894 359850.9 1
68.0494 1241248 4
69.0447 10808178 42
70.0525 1681829.6 6
70.0651 689434.9 2
71.0604 866801.4 3
71.9902 2496155.2 9
74.0059 43421540 171
74.06 252439360 999
76.0215 1166931.4 4
85.0396 937389.2 3
85.0522 753294.5 2
85.9694 1433087.8 5
86.0059 1528997 6
86.06 15479473 61
87.9851 1099490.4 4
88.0217 312235.3 1
88.0757 1432349.4 5
95.0605 692444.2 2
99.0011 2722194 10
101.0168 5756969.5 22
102.0009 727269.1 2
102.9961 932850.4 3
104.0165 1999276.6 7
111.0553 832959.6 3
112.063 587129.8 2
113.0709 91746624 363
114.9961 1275251.2 5
116.0275 266617.1 1
118.0321 2137147.5 8
126.0121 278549.4 1
126.9961 3699245 14
127.0324 740156.7 2
127.0501 632332.9 2
127.9914 3752688.2 14
128.0277 692143.8 2
128.9994 336993.1 1
130.0071 1802463 7
132.0113 1106865.2 4
138.066 256450.4 1
142.0071 743088.1 2
143.0274 360690.4 1
144.0226 105401944 417
145.0066 5383824.5 21
145.043 18591994 73
154.0613 779578.7 3
158.0384 992285.4 3
158.0927 302028.1 1
159.0223 5980825 23
160.0176 721019.3 2
167.0689 1570074.2 6
168.0227 264084.6 1
170.0383 6324701 25
172.054 3707712.2 14
186.0334 358126 1
188.0488 54831896 216
200.0489 791498.2 3
244.0751 4879926.5 19
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