ACCESSION: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00083
RECORD_TITLE: Atenolol; LC-ESI-QTOF; MS2; CE: 40.0V; [M+H]+
DATE: 2015.11.27
AUTHORS: Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Atenolol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₂₂N₂O₃
CH$EXACT_MASS: 266.16304
CH$SMILES: CC(C)NCC(COc1ccc(cc1)CC(=O)N)O
CH$IUPAC: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
CH$LINK: INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2162
CH$LINK: COMPTOX DTXSID2022628
CH$LINK: PUBCHEM CID:2249

AC$INSTRUMENT: 6550 Q-TOF (Agilent Technologies)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0V
AC$MASS_SPECTROMETRY: RESOLUTION 12000 (m/z 120) - 26000 (m/z 1000)
AC$CHROMATOGRAPHY: COLUMN_NAME Flow injection
AC$CHROMATOGRAPHY: SOLVENT A AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate

MS$FOCUSED_ION: PRECURSOR_M/Z 267.17032
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50
MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5

PK$SPLASH: splash10-0aba-9800000000-3a08c4ef10edc4fb0bb0
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  41.0381 3071 68
  43.0539 9389 208
  44.0130 961 21
  44.0490 943 21
  55.0174 392 9
  56.0495 45116 999
  57.0335 910 20
  58.0652 4142 92
  72.0809 9384 208
  74.0603 21869 484
  77.0385 3694 82
  79.0543 3079 68
  82.9976 1113 25
  84.0808 1081 24
  89.0387 5645 125
  91.0541 11283 250
  93.0699 4649 103
  94.0650 480 11
  98.0965 1719 38
  100.1120 819 18
  103.0543 1263 28
  105.0700 5235 116
  106.0651 4571 101
  107.0491 9802 217
  115.0541 6598 146
  116.0497 2580 57
  116.1070 1631 36
  117.0335 1636 36
  117.0697 7680 170
  119.0490 5667 125
  119.0843 277 6
  121.0646 5444 121
  122.0603 970 21
  127.0540 1767 39
  131.0490 636 14
  133.0647 18535 410
  134.0601 5456 121
  141.0045 359 8
  144.0571 783 17
  144.0805 327 7
  145.0648 38076 843
  147.0440 1972 44
  162.0908 387 9
  164.0704 773 17
  178.0861 472 10
//