ACCESSION: MSBNK-Eawag-EQ321004
RECORD_TITLE: Timolol; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-05fr-9510000000-25403ac6343ad0f1250e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.92
  56.0495 C3H6N+ 1 56.0495 0.26
  57.0699 C4H9+ 1 57.0699 0.23
  58.0652 C3H8N+ 1 58.0651 0.42
  59.9902 CH2NS+ 1 59.9902 -0.61
  62.0059 CH4NS+ 1 62.0059 -0.43
  69.0447 C3H5N2+ 1 69.0447 -0.21
  71.9902 C2H2NS+ 1 71.9902 -0.09
  74.06 C3H8NO+ 1 74.06 -0.54
  76.0216 C2H6NS+ 1 76.0215 0.18
  85.0523 C4H7NO+ 1 85.0522 0.64
  86.0059 C3H4NS+ 1 86.0059 0.51
  86.06 C4H8NO+ 1 86.06 -0.24
  88.0757 C4H10NO+ 1 88.0757 -0.12
  99.0012 C3H3N2S+ 1 99.0011 0.55
  100.0757 C5H10NO+ 1 100.0757 -0.3
  101.0168 C3H5N2S+ 1 101.0168 -0.45
  104.0164 C3H6NOS+ 1 104.0165 -0.3
  111.0554 C5H7N2O+ 1 111.0553 0.82
  113.0709 C5H9N2O+ 1 113.0709 0.01
  114.9962 C3H3N2OS+ 1 114.9961 0.78
  118.0321 C4H8NOS+ 1 118.0321 -0.35
  126.9959 C4H3N2OS+ 1 126.9961 -0.87
  127.0326 C5H7N2S+ 1 127.0324 1.53
  127.0502 C5H7N2O2+ 1 127.0502 -0.35
  127.9914 C3H2N3OS+ 1 127.9913 0.4
  128.0278 C4H6N3S+ 1 128.0277 0.75
  130.007 C3H4N3OS+ 1 130.007 0.39
  130.1227 C7H16NO+ 1 130.1226 0.69
  132.0114 C4H6NO2S+ 1 132.0114 0.41
  144.0227 C4H6N3OS+ 1 144.0226 0.49
  145.0067 C4H5N2O2S+ 2 145.0066 0.38
  145.0431 C5H9N2OS+ 1 145.043 0.34
  154.0613 C6H8N3O2+ 1 154.0611 1.28
  158.0383 C5H8N3OS+ 1 158.0383 0.32
  158.0923 C6H12N3O2+ 1 158.0924 -0.65
  159.0223 C5H7N2O2S+ 2 159.0223 0.22
  167.0689 C7H9N3O2+ 1 167.0689 0.07
  170.0384 C6H8N3OS+ 1 170.0383 0.53
  172.0539 C6H10N3OS+ 1 172.0539 0.12
  180.0767 C8H10N3O2+ 1 180.0768 -0.13
  185.0257 C6H7N3O2S+ 1 185.0253 1.9
  186.0332 C6H8N3O2S+ 1 186.0332 0.03
  188.0489 C6H10N3O2S+ 1 188.0488 0.24
  200.0489 C7H10N3O2S+ 1 200.0488 0.38
  243.0915 C9H15N4O2S+ 2 243.091 1.84
  244.0752 C9H14N3O3S+ 1 244.075 0.54
  261.1017 C9H17N4O3S+ 1 261.1016 0.31
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  53.0022 931361.6 2
  56.0495 122917160 287
  57.0699 90919176 212
  58.0652 1533080.6 3
  59.9902 2777673.8 6
  62.0059 2157887.8 5
  69.0447 2207848.2 5
  71.9902 964886.9 2
  74.06 427083520 999
  76.0216 687691.9 1
  85.0523 885818.7 2
  86.0059 949507.6 2
  86.06 18555596 43
  88.0757 1215759.9 2
  99.0012 1070187.8 2
  100.0757 785423 1
  101.0168 2151504 5
  104.0164 3494775.5 8
  111.0554 768404.8 1
  113.0709 79478648 185
  114.9962 847736.6 1
  118.0321 3130649.8 7
  126.9959 1740859.4 4
  127.0326 613334.6 1
  127.0502 786100.8 1
  127.9914 1385211.6 3
  128.0278 763618.2 1
  130.007 657528.7 1
  130.1227 1671747.6 3
  132.0114 2301991.5 5
  144.0227 97135152 227
  145.0067 3060875.5 7
  145.0431 30148124 70
  154.0613 784028 1
  158.0383 1238270 2
  158.0923 1942302.5 4
  159.0223 10758355 25
  167.0689 2442401.5 5
  170.0384 5878199 13
  172.0539 12516254 29
  180.0767 607251.9 1
  185.0257 759977.9 1
  186.0332 1118681.8 2
  188.0489 174499760 408
  200.0489 8492224 19
  243.0915 974331.4 2
  244.0752 65627936 153
  261.1017 1813039.6 4
//