ACCESSION: MSBNK-UFZ-UF407602
RECORD_TITLE: Atenolol; LC-ESI-ITFT; MS2; CE: 80; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$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$SPLASH: splash10-000t-2900000000-fbfd48146105ca4959d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0808 C4H10N+ 1 72.0808 0.26
  74.0601 C3H8NO+ 1 74.06 0.16
  91.0543 C7H7+ 1 91.0542 0.63
  93.0699 C7H9+ 1 93.0699 0.55
  98.0965 C6H12N+ 1 98.0964 0.5
  107.0492 C7H7O+ 1 107.0491 0.9
  116.1071 C6H14NO+ 1 116.107 0.85
  117.0701 C9H9+ 1 117.0699 1.55
  119.0492 C8H7O+ 1 119.0491 0.59
  121.0649 C8H9O+ 1 121.0648 0.77
  122.0601 C7H8NO+ 1 122.06 0.45
  133.0649 C9H9O+ 1 133.0648 1.15
  134.0602 C8H8NO+ 1 134.06 1.03
  145.0649 C10H9O+ 1 145.0648 0.65
  147.0441 C9H7O2+ 1 147.0441 0.43
  162.0664 C8H8N3O+ 1 162.0662 1.33
  162.0916 C10H12NO+ 1 162.0913 1.39
  164.0709 C9H10NO2+ 1 164.0706 1.74
  173.0604 C11H9O2+ 1 173.0597 4.02
  178.0863 C10H12NO2+ 1 178.0863 0.44
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  72.0808 7245.8 66
  74.0601 22011.6 201
  91.0543 19226.9 176
  93.0699 11154.5 102
  98.0965 3713.6 34
  107.0492 19799.4 181
  116.1071 5097.4 46
  117.0701 15348.7 140
  119.0492 13016.6 119
  121.0649 16885.3 154
  122.0601 3277.6 30
  133.0649 54441.9 499
  134.0602 16613.9 152
  145.0649 108888 999
  147.0441 4780.5 43
  162.0664 10382.7 95
  162.0916 1492.6 13
  164.0709 3273.5 30
  173.0604 1979.5 18
  178.0863 3211.3 29
//