ACCESSION: EA267006
RECORD_TITLE: Atenolol-desisopropyl; LC-ESI-ITFT; MS2; 75%; 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 75 % (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)}
  56.0494 1 C3H6N+ 56.0495 -0.99
  74.06 1 C3H8NO+ 74.06 -0.14
  77.0386 1 C6H5+ 77.0386 0.56
  79.0541 1 C6H7+ 79.0542 -1.35
  89.0385 1 C7H5+ 89.0386 -1.08
  91.0542 1 C7H7+ 91.0542 0.15
  93.0698 1 C7H9+ 93.0699 -0.82
  103.0542 1 C8H7+ 103.0542 0.03
  105.0699 1 C8H9+ 105.0699 -0.16
  106.0651 1 C7H8N+ 106.0651 -0.15
  107.0491 1 C7H7O+ 107.0491 -0.29
  115.0543 1 C9H7+ 115.0542 0.46
  116.0494 1 C8H6N+ 116.0495 -1.08
  117.0336 1 C8H5O+ 117.0335 0.59
  117.0577 1 C8H7N+ 117.0573 3.58
  117.0698 1 C9H9+ 117.0699 -0.57
  119.049 1 C8H7O+ 119.0491 -1.02
  121.0647 1 C8H9O+ 121.0648 -0.84
  122.0599 1 C7H8NO+ 122.06 -1.31
  131.0495 1 C9H7O+ 131.0491 2.74
  133.0648 1 C9H9O+ 133.0648 -0.24
  134.0599 1 C8H8NO+ 134.06 -0.9
  136.0759 1 C8H10NO+ 136.0757 1.54
  144.0806 1 C10H10N+ 144.0808 -1.36
  145.0647 1 C10H9O+ 145.0648 -0.35
  147.0439 1 C9H7O2+ 147.0441 -1.33
  152.0704 1 C8H10NO2+ 152.0706 -1.41
  155.0602 1 C10H7N2+ 155.0604 -1.32
  162.0662 1 C8H8N3O+ 162.0662 -0.05
  162.0911 1 C10H12NO+ 162.0913 -1.67
  164.0707 1 C9H10NO2+ 164.0706 0.64
  173.06 1 C11H9O2+ 173.0597 1.81
  178.0857 1 C10H12NO2+ 178.0863 -3.17
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  56.0494 57928.9 141
  74.06 168103.4 410
  77.0386 10956.5 26
  79.0541 15675.6 38
  89.0385 34124.4 83
  91.0542 72734.6 177
  93.0698 44493.7 108
  103.0542 10877.5 26
  105.0699 50229.8 122
  106.0651 53210.2 129
  107.0491 85096.4 207
  115.0543 23592 57
  116.0494 13657.9 33
  117.0336 14770.2 36
  117.0577 5292.8 12
  117.0698 63596.5 155
  119.049 43998.1 107
  121.0647 59858.5 146
  122.0599 9325.4 22
  131.0495 4638.7 11
  133.0648 270889.9 661
  134.0599 56690.4 138
  136.0759 5323.3 12
  144.0806 3943.5 9
  145.0647 409330.8 999
  147.0439 18186.7 44
  152.0704 5382.1 13
  155.0602 5073.2 12
  162.0662 46323.3 113
  162.0911 5190.7 12
  164.0707 9543.2 23
  173.06 5291.2 12
  178.0857 10078 24
