ACCESSION: EA016910
RECORD_TITLE: Atenolol; LC-ESI-ITFT; MS2; 45%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 2162
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0494 1 C3H6N+ 56.0495 -0.64
  58.0651 1 C3H8N+ 58.0651 -0.61
  72.0808 1 C4H10N+ 72.0808 -0.08
  74.0601 1 C3H8NO+ 74.06 0.27
  84.0808 1 C5H10N+ 84.0808 0.29
  91.0543 1 C7H7+ 91.0542 0.81
  98.0964 1 C6H12N+ 98.0964 -0.26
  107.0491 1 C7H7O+ 107.0491 -0.67
  116.107 1 C6H14NO+ 116.107 -0.18
  119.049 1 C8H7O+ 119.0491 -0.85
  121.0648 1 C8H9O+ 121.0648 0.07
  122.0602 1 C7H8NO+ 122.06 1.06
  133.0648 1 C9H9O+ 133.0648 -0.01
  145.0648 1 C10H9O+ 145.0648 -0.22
  147.044 1 C9H7O2+ 147.0441 -0.18
  152.0705 1 C8H10NO2+ 152.0706 -0.36
  161.0596 1 C10H9O2+ 161.0597 -0.78
  162.0913 1 C10H12NO+ 162.0913 -0.25
  163.0751 1 C10H11O2+ 163.0754 -1.45
  164.0706 1 C9H10NO2+ 164.0706 -0.21
  173.0597 1 C11H9O2+ 173.0597 -0.32
  178.0862 1 C10H12NO2+ 178.0863 -0.48
  180.1017 1 C10H14NO2+ 180.1019 -0.92
  190.0862 1 C11H12NO2+ 190.0863 -0.24
  204.138 1 C13H18NO+ 204.1383 -1.33
  207.1126 1 C11H15N2O2+ 207.1128 -1.03
  208.0968 1 C11H14NO3+ 208.0968 -0.29
  225.1233 1 C11H17N2O3+ 225.1234 -0.53
  232.1329 1 C14H18NO2+ 232.1332 -1.49
  249.1596 1 C14H21N2O2+ 249.1598 -0.78
  250.1437 1 C14H20NO3+ 250.1438 -0.44
  267.1704 1 C14H23N2O3+ 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
