ACCESSION: MSBNK-Eawag-EA016909
RECORD_TITLE: Atenolol; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-014i-0090000000-bb7e0317c8b0c0a5abbc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.28
  72.0808 C4H10N+ 1 72.0808 0.61
  74.0601 C3H8NO+ 1 74.06 0.67
  98.0964 C6H12N+ 1 98.0964 -0.06
  116.107 C6H14NO+ 1 116.107 -0.26
  145.0648 C10H9O+ 1 145.0648 -0.15
  162.0913 C10H12NO+ 1 162.0913 -0.19
  164.0707 C9H10NO2+ 1 164.0706 0.4
  173.06 C11H9O2+ 1 173.0597 1.76
  178.0862 C10H12NO2+ 1 178.0863 -0.2
  190.0862 C11H12NO2+ 1 190.0863 -0.5
  204.138 C13H18NO+ 1 204.1383 -1.47
  207.1121 C11H15N2O2+ 1 207.1128 -3.25
  208.0967 C11H14NO3+ 1 208.0968 -0.72
  225.1234 C11H17N2O3+ 1 225.1234 0.05
  249.1596 C14H21N2O2+ 1 249.1598 -0.5
  250.1439 C14H20NO3+ 1 250.1438 0.48
  267.1706 C14H23N2O3+ 1 267.1703 0.9
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  56.0495 8100.7 2
  72.0808 11432.9 4
  74.0601 27999.6 10
  98.0964 23823.9 8
  116.107 68042.2 24
  145.0648 18168.7 6
  162.0913 13223.6 4
  164.0707 5650.4 2
  173.06 6969.2 2
  178.0862 14080.6 5
  190.0862 129442.4 46
  204.138 3695.7 1
  207.1121 5798.5 2
  208.0967 32518.4 11
  225.1234 172244.2 62
  249.1596 27977.2 10
  250.1439 5327.5 1
  267.1706 2761361.8 999
//