ACCESSION: MSBNK-Eawag-EA016910
RECORD_TITLE: Atenolol; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-014l-3960000000-7c774d4cb55b5368392a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.64
  58.0651 C3H8N+ 1 58.0651 -0.61
  72.0808 C4H10N+ 1 72.0808 -0.08
  74.0601 C3H8NO+ 1 74.06 0.27
  84.0808 C5H10N+ 1 84.0808 0.29
  91.0543 C7H7+ 1 91.0542 0.81
  98.0964 C6H12N+ 1 98.0964 -0.26
  107.0491 C7H7O+ 1 107.0491 -0.67
  116.107 C6H14NO+ 1 116.107 -0.18
  119.049 C8H7O+ 1 119.0491 -0.85
  121.0648 C8H9O+ 1 121.0648 0.07
  122.0602 C7H8NO+ 1 122.06 1.06
  133.0648 C9H9O+ 1 133.0648 -0.01
  145.0648 C10H9O+ 1 145.0648 -0.22
  147.044 C9H7O2+ 1 147.0441 -0.18
  152.0705 C8H10NO2+ 1 152.0706 -0.36
  161.0596 C10H9O2+ 1 161.0597 -0.78
  162.0913 C10H12NO+ 1 162.0913 -0.25
  163.0751 C10H11O2+ 1 163.0754 -1.45
  164.0706 C9H10NO2+ 1 164.0706 -0.21
  173.0597 C11H9O2+ 1 173.0597 -0.32
  178.0862 C10H12NO2+ 1 178.0863 -0.48
  180.1017 C10H14NO2+ 1 180.1019 -0.92
  190.0862 C11H12NO2+ 1 190.0863 -0.24
  204.138 C13H18NO+ 1 204.1383 -1.33
  207.1126 C11H15N2O2+ 1 207.1128 -1.03
  208.0968 C11H14NO3+ 1 208.0968 -0.29
  225.1233 C11H17N2O3+ 1 225.1234 -0.53
  232.1329 C14H18NO2+ 1 232.1332 -1.49
  249.1596 C14H21N2O2+ 1 249.1598 -0.78
  250.1437 C14H20NO3+ 1 250.1438 -0.44
  267.1704 C14H23N2O3+ 1 267.1703 0.42
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  56.0494 56601.2 103
  58.0651 9996.4 18
  72.0808 82341.4 150
  74.0601 195162.5 355
  84.0808 3180.7 5
  91.0543 4027.3 7
  98.0964 100691.4 183
  107.0491 6769 12
  116.107 191783.5 349
  119.049 9849.5 17
  121.0648 15126.3 27
  122.0602 2256.2 4
  133.0648 27735.6 50
  145.0648 237678.4 433
  147.044 13045 23
  152.0705 13822.8 25
  161.0596 3241.7 5
  162.0913 55477.3 101
  163.0751 13934.6 25
  164.0706 61594.9 112
  173.0597 40090.5 73
  178.0862 123687.1 225
  180.1017 9109 16
  190.0862 419492.8 764
  204.138 8592.3 15
  207.1126 6065.4 11
  208.0968 117702.4 214
  225.1233 165423 301
  232.1329 4203.2 7
  249.1596 18915 34
  250.1437 6104.3 11
  267.1704 547967 999
//