ACCESSION: MSBNK-UFZ-UF407603
RECORD_TITLE: Atenolol; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4076

CH$NAME: Atenolol
CH$NAME: 2-[4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₂N₂O₃
CH$EXACT_MASS: 266.1630
CH$SMILES: CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
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: CAS 29122-68-7
CH$LINK: CHEBI 2904
CH$LINK: KEGG D00235
CH$LINK: PUBCHEM CID:2249
CH$LINK: INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2162
CH$LINK: COMPTOX DTXSID2022628

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.668 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.1328
MS$FOCUSED_ION: PRECURSOR_M/Z 267.1703
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 2.2.1

PK$SPLASH: splash10-002f-0980000000-1c21805f715b600204b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.0601 C3H8NO+ 1 74.06 1.09
  98.0965 C6H12N+ 1 98.0964 1.12
  116.1072 C6H14NO+ 1 116.107 1.57
  145.0651 C10H9O+ 1 145.0648 1.81
  162.0917 C10H12NO+ 1 162.0913 2.23
  163.0761 C10H11O2+ 1 163.0754 4.28
  164.071 C9H10NO2+ 1 164.0706 2.67
  173.0601 C11H9O2+ 1 173.0597 2.08
  178.0865 C10H12NO2+ 1 178.0863 1.64
  180.1023 C10H14NO2+ 1 180.1019 1.99
  190.0866 C11H12NO2+ 1 190.0863 1.84
  204.1387 C13H18NO+ 1 204.1383 2.19
  207.1132 C11H15N2O2+ 1 207.1128 2.03
  208.0972 C11H14NO3+ 1 208.0968 1.67
  225.1238 C11H17N2O3+ 1 225.1234 1.83
  232.1335 C14H18NO2+ 1 232.1332 1.28
  249.1603 C14H21N2O2+ 1 249.1598 2.2
  250.1442 C14H20NO3+ 1 250.1438 1.85
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  74.0601 16287.2 39
  98.0965 15505.5 37
  116.1072 82800.8 200
  145.0651 56344.3 136
  162.0917 43776.1 106
  163.0761 1931.9 4
  164.071 5319 12
  173.0601 23427.1 56
  178.0865 14031.1 34
  180.1023 22112.9 53
  190.0866 411763.9 999
  204.1387 12985.9 31
  207.1132 15379 37
  208.0972 146272.3 354
  225.1238 397025.7 963
  232.1335 12872.6 31
  249.1603 25049.6 60
  250.1442 37923.7 92
//