ACCESSION: MSBNK-Eawag-EA016901
RECORD_TITLE: Atenolol; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 169

CH$NAME: Atenolol
CH$NAME: 2-[4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₂N₂O₃
CH$EXACT_MASS: 266.1630
CH$SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(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: CAS 29122-68-7
CH$LINK: HMDB HMDB01924
CH$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 7500
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 2.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 267.171
MS$FOCUSED_ION: PRECURSOR_M/Z 267.1703
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-004l-0890000000-5c0a8df3cdde41f290f2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.06 C3H8NO+ 1 74.06 -0.14
  98.0964 C6H12N+ 1 98.0964 -0.47
  116.1069 C6H14NO+ 1 116.107 -0.35
  145.0648 C10H9O+ 1 145.0648 -0.15
  152.0695 C6H8N4O+ 1 152.0693 1.37
  162.0913 C10H12NO+ 1 162.0913 -0.25
  164.0705 C9H10NO2+ 1 164.0706 -0.7
  173.0596 C11H9O2+ 1 173.0597 -0.9
  178.0862 C10H12NO2+ 1 178.0863 -0.37
  180.1019 C10H14NO2+ 1 180.1019 -0.25
  190.0863 C11H12NO2+ 1 190.0863 0.08
  204.1382 C13H18NO+ 1 204.1383 -0.39
  207.1126 C11H15N2O2+ 1 207.1128 -1.18
  208.0968 C11H14NO3+ 1 208.0968 -0.29
  222.1493 C13H20NO2+ 1 222.1489 1.96
  225.1234 C11H17N2O3+ 1 225.1234 -0.04
  232.1331 C14H18NO2+ 1 232.1332 -0.58
  249.1594 C14H21N2O2+ 1 249.1598 -1.38
  250.1436 C14H20NO3+ 1 250.1438 -0.8
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  74.06 58946.4 40
  98.0964 62544.5 43
  116.1069 311634 215
  145.0648 178029.7 123
  152.0695 4672.9 3
  162.0913 154019.7 106
  164.0705 27076.2 18
  173.0596 67461.1 46
  178.0862 42689.5 29
  180.1019 84468.1 58
  190.0863 1358129.3 939
  204.1382 46501.2 32
  207.1126 57848.9 40
  208.0968 507305.7 350
  222.1493 8264.9 5
  225.1234 1444491.9 999
  232.1331 47235.2 32
  249.1594 113668.4 78
  250.1436 136898.8 94
//