ACCESSION: MSBNK-Eawag-EQ321006
RECORD_TITLE: Timolol; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-05fr-9300000000-8b6db6180dcb209d6326
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.73
53.9973 C2NO+ 1 53.9974 -1.67
54.0339 C3H4N+ 1 54.0338 0.45
55.0291 C2H3N2+ 1 55.0291 0.46
56.0495 C3H6N+ 1 56.0495 0.26
57.0335 C3H5O+ 1 57.0335 0.15
57.0699 C4H9+ 1 57.0699 0.23
58.0651 C3H8N+ 1 58.0651 0.07
58.995 C2H3S+ 1 58.995 -0.13
59.9903 CH2NS+ 1 59.9902 0.06
62.0059 CH4NS+ 1 62.0059 0.06
67.0288 C3H3N2+ 1 67.0291 -4.39
67.0416 C4H5N+ 1 67.0417 -0.9
67.9894 C3O2+ 1 67.9893 1.02
68.0369 C3H4N2+ 1 68.0369 0.15
68.0495 C4H6N+ 1 68.0495 -0.23
69.0447 C3H5N2+ 1 69.0447 -0.07
70.0287 C3H4NO+ 1 70.0287 -0.29
70.0526 C3H6N2+ 1 70.0525 0.72
70.0651 C4H8N+ 1 70.0651 0.06
71.0604 C3H7N2+ 1 71.0604 0.78
71.9902 C2H2NS+ 1 71.9902 -0.51
72.0444 C3H6NO+ 1 72.0444 0.83
74.0059 C2H4NS+ 1 74.0059 -0.22
74.06 C3H8NO+ 1 74.06 -0.41
75.0011 CH3N2S+ 1 75.0011 0.06
75.9852 CH2NOS+ 1 75.9852 0.91
76.0215 C2H6NS+ 1 76.0215 -1.14
81.0447 C4H5N2+ 1 81.0447 0.07
83.0605 C4H7N2+ 1 83.0604 1.87
84.0319 C3H4N2O+ 1 84.0318 1.38
84.0445 C4H6NO+ 1 84.0444 1.66
84.9856 C2HN2S+ 1 84.9855 0.99
85.0396 C3H5N2O+ 1 85.0396 0.13
85.0523 C4H7NO+ 1 85.0522 0.88
85.9695 C2NOS+ 1 85.9695 -0.24
86.0059 C3H4NS+ 1 86.0059 -0.19
86.06 C4H8NO+ 1 86.06 -0.35
87.9852 C2H2NOS+ 1 87.9852 0.1
88.0216 C3H6NS+ 1 88.0215 0.15
88.0757 C4H10NO+ 1 88.0757 -0.34
90.0372 C3H8NS+ 1 90.0372 0.37
95.0603 C5H7N2+ 1 95.0604 -0.89
99.0012 C3H3N2S+ 1 99.0011 0.15
100.0215 C4H6NS+ 1 100.0215 -0.17
101.0168 C3H5N2S+ 1 101.0168 0.34
102.0009 C3H4NOS+ 1 102.0008 0.97
102.996 C2H3N2OS+ 1 102.9961 -0.29
104.0165 C3H6NOS+ 1 104.0165 -0.11
110.0476 C5H6N2O+ 1 110.0475 1.14
111.0553 C5H7N2O+ 1 111.0553 0.19
112.0631 C5H8N2O+ 1 112.0631 -0.04
113.0709 C5H9N2O+ 1 113.0709 0.01
114.9962 C3H3N2OS+ 1 114.9961 1.56
116.0279 C3H6N3S+ 1 116.0277 1.34
117.0119 C3H5N2OS+ 1 117.0117 1.88
118.0069 C2H4N3OS+ 1 118.007 -0.67
118.0322 C4H8NOS+ 1 118.0321 1.09
126.0121 C4H4N3S+ 1 126.012 0.2
126.9961 C4H3N2OS+ 1 126.9961 0
127.0325 C5H7N2S+ 1 127.0324 0.27
127.0503 C5H7N2O2+ 1 127.0502 0.44
127.9913 C3H2N3OS+ 1 127.9913 0.24
128.0279 C4H6N3S+ 1 128.0277 1.68
128.9993 C3H3N3OS+ 1 128.9991 1.13
130.0069 C3H4N3OS+ 1 130.007 -0.61
132.0115 C4H6NO2S+ 1 132.0114 1.32
138.0664 C6H8N3O+ 1 138.0662 1.61
142.0072 C4H4N3OS+ 1 142.007 1.77
144.0227 C4H6N3OS+ 1 144.0226 0.49
145.0066 C4H5N2O2S+ 2 145.0066 0.04
145.0431 C5H9N2OS+ 1 145.043 0.34
146.0018 C3H4N3O2S+ 2 146.0019 -0.23
154.0611 C6H8N3O2+ 1 154.0611 0.11
158.0384 C5H8N3OS+ 1 158.0383 0.83
159.0222 C5H7N2O2S+ 2 159.0223 -0.47
168.0225 C6H6N3OS+ 1 168.0226 -0.53
170.0384 C6H8N3OS+ 1 170.0383 0.53
172.0536 C6H10N3OS+ 1 172.0539 -1.62
188.0488 C6H10N3O2S+ 1 188.0488 -0.13
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
53.0022 1431918.4 10
53.9973 175124.2 1
54.0339 355259.4 2
55.0291 277227.2 1
56.0495 134184664 954
57.0335 3129967 22
57.0699 53503848 380
58.0651 3957644.5 28
58.995 2353108.5 16
59.9903 11352965 80
62.0059 3434864 24
67.0288 161779.7 1
67.0416 311860.2 2
67.9894 192115.2 1
68.0369 261030.4 1
68.0495 2108942 15
69.0447 26889200 191
70.0287 299273.9 2
70.0526 2711192.8 19
70.0651 254746.2 1
71.0604 600718.7 4
71.9902 3670773.2 26
72.0444 512350.2 3
74.0059 65534624 466
74.06 140438048 999
75.0011 571041.2 4
75.9852 295720.2 2
76.0215 1431008.6 10
81.0447 203701.3 1
83.0605 160268.9 1
84.0319 294370.3 2
84.0445 718106.1 5
84.9856 936742.8 6
85.0396 920026.8 6
85.0523 803920.2 5
85.9695 4335650.5 30
86.0059 1088212.5 7
86.06 10119550 71
87.9852 685620.9 4
88.0216 286179.8 2
88.0757 885644.2 6
90.0372 219162 1
95.0603 249154.2 1
99.0012 3623105.2 25
100.0215 686127.2 4
101.0168 7135798 50
102.0009 640946.7 4
102.996 239230.1 1
104.0165 1168028.4 8
110.0476 286734.4 2
111.0553 710334.9 5
112.0631 749386.2 5
113.0709 71663040 509
114.9962 658689.2 4
116.0279 212474.9 1
117.0119 558351.1 3
118.0069 603455.4 4
118.0322 704062.4 5
126.0121 845345.9 6
126.9961 3647432.8 25
127.0325 887983.2 6
127.0503 293544.3 2
127.9913 4408767 31
128.0279 237467.3 1
128.9993 226951.1 1
130.0069 1889761.2 13
132.0115 197221.8 1
138.0664 302406.2 2
142.0072 640671.9 4
144.0227 65752988 467
145.0066 5456468.5 38
145.0431 7578549 53
146.0018 196657.3 1
154.0611 355260.4 2
158.0384 330152.1 2
159.0222 1379259.8 9
168.0225 254682.2 1
170.0384 1929973.4 13
172.0536 182954.4 1
188.0488 10066639 71
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