ACCESSION: EA267004
RECORD_TITLE: Atenolol-desisopropyl; LC-ESI-ITFT; MS2; 45%; R=7500; [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 2670
CH$NAME: Atenolol-desisopropyl
CH$NAME: 4-(3-Amino-2-hydroxypropoxy)phenylacetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H16N2O3
CH$EXACT_MASS: 224.1161
CH$SMILES: c1cc(ccc1CC(=O)N)OCC(CN)O
CH$IUPAC: InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15)
CH$LINK: CAS 81346-71-6
CH$LINK: PUBCHEM CID:14211540
CH$LINK: INCHIKEY UWMXVJVTKRSOPW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21896503
AC$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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 225.124
MS$FOCUSED_ION: PRECURSOR_M/Z 225.1234
MS$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)}
  56.0495 1 C3H6N+ 56.0495 -0.46
  74.0601 1 C3H8NO+ 74.06 0.54
  91.0541 1 C7H7+ 91.0542 -1.5
  93.0697 1 C7H9+ 93.0699 -1.68
  105.0696 1 C8H9+ 105.0699 -2.82
  107.049 1 C7H7O+ 107.0491 -1.32
  117.0698 1 C9H9+ 117.0699 -0.74
  119.049 1 C8H7O+ 119.0491 -1.1
  121.0649 1 C8H9O+ 121.0648 0.57
  133.0648 1 C9H9O+ 133.0648 0.37
  145.0648 1 C10H9O+ 145.0648 -0.08
  147.0441 1 C9H7O2+ 147.0441 0.3
  152.0705 1 C8H10NO2+ 152.0706 -0.69
  161.06 1 C10H9O2+ 161.0597 2.01
  162.0659 1 C8H8N3O+ 162.0662 -1.66
  162.0913 1 C10H12NO+ 162.0913 -0.37
  163.0754 1 C10H11O2+ 163.0754 0.27
  164.0705 1 C9H10NO2+ 164.0706 -0.34
  173.0597 1 C11H9O2+ 173.0597 0.02
  178.0862 1 C10H12NO2+ 178.0863 -0.31
  180.102 1 C10H14NO2+ 180.1019 0.8
  182.0812 1 C9H12NO3+ 182.0812 0
  190.0862 1 C11H12NO2+ 190.0863 -0.29
  208.0966 1 C11H14NO3+ 208.0968 -0.91
  225.1231 1 C11H17N2O3+ 225.1234 -1.11
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  56.0495 71151 168
  74.0601 402007.2 950
  91.0541 8508.2 20
  93.0697 4524.9 10
  105.0696 7444.3 17
  107.049 19572 46
  117.0698 6678.5 15
  119.049 15329.1 36
  121.0649 32515.8 76
  133.0648 113693.5 268
  145.0648 422716.7 999
  147.0441 31368.2 74
  152.0705 26473.9 62
  161.06 7427.3 17
  162.0659 8930.9 21
  162.0913 72913.4 172
  163.0754 10261.6 24
  164.0705 81982.8 193
  173.0597 89862.7 212
  178.0862 293969 694
  180.102 9948.7 23
  182.0812 6810.1 16
  190.0862 413090.8 976
  208.0966 199390 471
  225.1231 226094 534
