ACCESSION: MSBNK-Eawag-EQ321008
RECORD_TITLE: Timolol; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-0a4i-9000000000-abcab2ee400254c69544
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.92
  53.0134 C2HN2+ 1 53.0134 0.1
  53.9974 C2NO+ 1 53.9974 -0.56
  54.0338 C3H4N+ 1 54.0338 0.08
  55.029 C2H3N2+ 1 55.0291 -0.45
  55.0542 C4H7+ 1 55.0542 -0.67
  56.0495 C3H6N+ 1 56.0495 0.44
  57.0335 C3H5O+ 1 57.0335 -0.2
  57.0699 C4H9+ 1 57.0699 0.23
  57.9746 CNS+ 1 57.9746 0.23
  57.9871 C2H2S+ 1 57.9872 -0.73
  58.0652 C3H8N+ 1 58.0651 0.42
  58.995 C2H3S+ 1 58.995 0.38
  59.9903 CH2NS+ 1 59.9902 0.23
  62.0058 CH4NS+ 1 62.0059 -0.91
  67.0291 C3H3N2+ 1 67.0291 -0.07
  67.0416 C4H5N+ 1 67.0417 -0.75
  67.9892 C3O2+ 1 67.9893 -0.45
  68.0131 C3H2NO+ 1 68.0131 -0.3
  68.0369 C3H4N2+ 1 68.0369 -0.29
  68.0495 C4H6N+ 1 68.0495 0.06
  69.0447 C3H5N2+ 1 69.0447 0.08
  70.0287 C3H4NO+ 1 70.0287 -0.15
  70.0525 C3H6N2+ 1 70.0525 -0.85
  71.9902 C2H2NS+ 1 71.9902 -0.09
  73.9695 CNOS+ 1 73.9695 0.26
  74.0059 C2H4NS+ 1 74.0059 -0.09
  74.06 C3H8NO+ 1 74.06 0
  75.0012 CH3N2S+ 1 75.0011 0.59
  75.9852 CH2NOS+ 1 75.9852 -0.15
  78.0088 C3N3+ 1 78.0087 1.62
  81.0447 C4H5N2+ 1 81.0447 0.19
  83.0604 C4H7N2+ 1 83.0604 -0.18
  84.9855 C2HN2S+ 1 84.9855 0.17
  85.0396 C3H5N2O+ 1 85.0396 -0.7
  85.9695 C2NOS+ 1 85.9695 -0.13
  86.0058 C3H4NS+ 1 86.0059 -0.89
  86.0601 C4H8NO+ 1 86.06 0.58
  87.0011 C2H3N2S+ 1 87.0011 -1.1
  87.9851 C2H2NOS+ 1 87.9852 -0.81
  99.0011 C3H3N2S+ 1 99.0011 -0.66
  101.0167 C3H5N2S+ 1 101.0168 -0.95
  113.0346 C4H5N2O2+ 1 113.0346 0.41
  113.0709 C5H9N2O+ 1 113.0709 -0.35
  127.9913 C3H2N3OS+ 1 127.9913 0.24
  130.0071 C3H4N3OS+ 1 130.007 1.08
  144.0226 C4H6N3OS+ 1 144.0226 -0.34
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  53.0022 2681917.8 97
  53.0134 446723.4 16
  53.9974 615649.2 22
  54.0338 1024955.4 37
  55.029 1164017.6 42
  55.0542 190043 6
  56.0495 27443182 999
  57.0335 900569 32
  57.0699 5574086 202
  57.9746 1466001.4 53
  57.9871 549664.1 20
  58.0652 1287773.1 46
  58.995 2195074.2 79
  59.9903 7339164.5 267
  62.0058 651832.1 23
  67.0291 262562.5 9
  67.0416 197648.4 7
  67.9892 573852.5 20
  68.0131 202738.5 7
  68.0369 240079.3 8
  68.0495 593604.2 21
  69.0447 19597458 713
  70.0287 197592.9 7
  70.0525 702846.2 25
  71.9902 1548600 56
  73.9695 1589102 57
  74.0059 10610479 386
  74.06 6915911 251
  75.0012 177801.9 6
  75.9852 222504.2 8
  78.0088 165543.8 6
  81.0447 148184.8 5
  83.0604 123141.6 4
  84.9855 890318 32
  85.0396 172508.9 6
  85.9695 3308282 120
  86.0058 501711 18
  86.0601 293127.3 10
  87.0011 146451.3 5
  87.9851 123678.7 4
  99.0011 271000.3 9
  101.0167 460759.3 16
  113.0346 498815.3 18
  113.0709 1507246 54
  127.9913 522427.4 19
  130.0071 165478 6
  144.0226 202699.7 7
//