ACCESSION: MSBNK-Eawag-EA016904
RECORD_TITLE: Atenolol; LC-ESI-ITFT; MS2; CE: 45%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-014l-3960000000-ee2e8e341081d16f5fdb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.46
  58.0651 C3H8N+ 1 58.0651 -0.44
  72.0808 C4H10N+ 1 72.0808 -0.08
  74.06 C3H8NO+ 1 74.06 0
  91.054 C7H7+ 1 91.0542 -2.27
  98.0964 C6H12N+ 1 98.0964 -0.36
  107.049 C7H7O+ 1 107.0491 -1.6
  116.107 C6H14NO+ 1 116.107 -0.26
  119.0492 C8H7O+ 1 119.0491 0.24
  121.0648 C8H9O+ 1 121.0648 0.4
  133.0647 C9H9O+ 1 133.0648 -0.91
  145.0648 C10H9O+ 1 145.0648 -0.22
  147.0441 C9H7O2+ 1 147.0441 0.1
  147.0808 C10H11O+ 1 147.0804 2.23
  152.0706 C8H10NO2+ 1 152.0706 0.16
  162.0914 C10H12NO+ 1 162.0913 0.24
  163.0754 C10H11O2+ 1 163.0754 0.02
  164.0705 C9H10NO2+ 1 164.0706 -0.46
  173.0596 C11H9O2+ 1 173.0597 -0.61
  178.0862 C10H12NO2+ 1 178.0863 -0.42
  180.1025 C10H14NO2+ 1 180.1019 3.03
  190.0862 C11H12NO2+ 1 190.0863 -0.45
  204.1377 C13H18NO+ 1 204.1383 -2.94
  208.0966 C11H14NO3+ 1 208.0968 -1.06
  225.1231 C11H17N2O3+ 1 225.1234 -1.11
  249.16 C14H21N2O2+ 1 249.1598 1.11
  250.1444 C14H20NO3+ 1 250.1438 2.4
  267.1703 C14H23N2O3+ 1 267.1703 0.08
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  56.0495 62799.5 94
  58.0651 11795.4 17
  72.0808 104095.1 156
  74.06 254705.2 383
  91.054 5720.9 8
  98.0964 138481.6 208
  107.049 7210.7 10
  116.107 218175.8 328
  119.0492 9848.5 14
  121.0648 19109.8 28
  133.0647 36220.7 54
  145.0648 289160.2 434
  147.0441 16504.8 24
  147.0808 6801.5 10
  152.0706 18808.5 28
  162.0914 71938.4 108
  163.0754 13803.7 20
  164.0705 66375.5 99
  173.0596 48822.8 73
  178.0862 150854.1 226
  180.1025 12327.8 18
  190.0862 508404.9 764
  204.1377 12352.4 18
  208.0966 129073.3 194
  225.1231 191735.1 288
  249.16 20694.2 31
  250.1444 7933.3 11
  267.1703 664304.6 999
//