ACCESSION: EA267013
RECORD_TITLE: Atenolol-desisopropyl; LC-ESI-ITFT; MS2; 90%; R=30000; [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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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
  74.06 1 C3H8NO+ 74.06 0
  77.0386 1 C6H5+ 77.0386 -0.09
  79.0542 1 C6H7+ 79.0542 -0.08
  89.0386 1 C7H5+ 89.0386 0.04
  91.0542 1 C7H7+ 91.0542 0.15
  93.0699 1 C7H9+ 93.0699 0.14
  103.0542 1 C8H7+ 103.0542 0.13
  105.0332 1 C7H5O+ 105.0335 -3.06
  105.0699 1 C8H9+ 105.0699 0.03
  106.0651 1 C7H8N+ 106.0651 -0.43
  107.0491 1 C7H7O+ 107.0491 -0.11
  115.0542 1 C9H7+ 115.0542 -0.14
  116.0495 1 C8H6N+ 116.0495 -0.05
  117.0335 1 C8H5O+ 117.0335 -0.01
  117.0575 1 C8H7N+ 117.0573 1.36
  117.0699 1 C9H9+ 117.0699 -0.14
  119.0491 1 C8H7O+ 119.0491 -0.01
  121.0648 1 C8H9O+ 121.0648 -0.34
  122.0601 1 C7H8NO+ 122.06 0.16
  131.049 1 C9H7O+ 131.0491 -0.77
  133.0648 1 C9H9O+ 133.0648 -0.16
  134.06 1 C8H8NO+ 134.06 -0.23
  144.057 1 C10H8O+ 144.057 0.3
  144.0809 1 C10H10N+ 144.0808 0.65
  145.0648 1 C10H9O+ 145.0648 -0.22
  147.044 1 C9H7O2+ 147.0441 -0.45
  155.0603 1 C10H7N2+ 155.0604 -0.48
  162.0661 1 C8H8N3O+ 162.0662 -0.48
  162.0916 1 C10H12NO+ 162.0913 1.85
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  56.0495 31648.8 220
  74.06 61400.2 428
  77.0386 11179.2 78
  79.0542 27840.8 194
  89.0386 63224.1 441
  91.0542 80002.2 558
  93.0699 18852 131
  103.0542 8975.8 62
  105.0332 2394.5 16
  105.0699 47645.5 332
  106.0651 39649.3 276
  107.0491 92413.7 645
  115.0542 40791.2 284
  116.0495 19203.1 134
  117.0335 20387.9 142
  117.0575 4641.3 32
  117.0699 42287.5 295
  119.0491 19874.7 138
  121.0648 19156.9 133
  122.0601 4009.5 27
  131.049 4625 32
  133.0648 107170.5 748
  134.06 20765.2 144
  144.057 2240.3 15
  144.0809 1503.4 10
  145.0648 143081 999
  147.044 3681.4 25
  155.0603 9089.8 63
  162.0661 8651.5 60
  162.0916 1621 11
