ACCESSION: EA267005
RECORD_TITLE: Atenolol-desisopropyl; LC-ESI-ITFT; MS2; 60%; 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 60 % (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 -0.1
  74.0601 1 C3H8NO+ 74.06 0.94
  77.0383 1 C6H5+ 77.0386 -2.94
  79.054 1 C6H7+ 79.0542 -2.74
  91.0542 1 C7H7+ 91.0542 0.15
  93.07 1 C7H9+ 93.0699 1.11
  105.0699 1 C8H9+ 105.0699 0.22
  106.0653 1 C7H8N+ 106.0651 1.17
  107.0492 1 C7H7O+ 107.0491 0.46
  117.0701 1 C9H9+ 117.0699 1.82
  119.0492 1 C8H7O+ 119.0491 0.58
  121.0648 1 C8H9O+ 121.0648 0.4
  122.06 1 C7H8NO+ 122.06 0
  131.0494 1 C9H7O+ 131.0491 2.13
  133.0649 1 C9H9O+ 133.0648 0.44
  134.06 1 C8H8NO+ 134.06 -0.23
  145.0649 1 C10H9O+ 145.0648 0.47
  147.0441 1 C9H7O2+ 147.0441 0.23
  152.0705 1 C8H10NO2+ 152.0706 -0.82
  161.0597 1 C10H9O2+ 161.0597 -0.04
  162.0662 1 C8H8N3O+ 162.0662 0.13
  162.0913 1 C10H12NO+ 162.0913 -0.19
  163.0754 1 C10H11O2+ 163.0754 0.58
  164.0706 1 C9H10NO2+ 164.0706 0.21
  173.0596 1 C11H9O2+ 173.0597 -0.67
  178.0863 1 C10H12NO2+ 178.0863 0.2
  190.0862 1 C11H12NO2+ 190.0863 -0.45
  208.0968 1 C11H14NO3+ 208.0968 0.05
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  56.0495 75467.7 139
  74.0601 273831 505
  77.0383 3445.6 6
  79.054 4164.9 7
  91.0542 29553.3 54
  93.07 23929.6 44
  105.0699 25230 46
  106.0653 18853.4 34
  107.0492 38501.8 71
  117.0701 21725.9 40
  119.0492 44857.3 82
  121.0648 79759.5 147
  122.06 12047 22
  131.0494 5087.9 9
  133.0649 246647.4 455
  134.06 31068 57
  145.0649 540849.8 999
  147.0441 42622.8 78
  152.0705 19941.3 36
  161.0597 8716.7 16
  162.0662 42409.2 78
  162.0913 31352.2 57
  163.0754 13545.3 25
  164.0706 63314.4 116
  173.0596 37635.8 69
  178.0863 114494.1 211
  190.0862 78639.4 145
  208.0968 16124.2 29
