ACCESSION: EA267012
RECORD_TITLE: Atenolol-desisopropyl; LC-ESI-ITFT; MS2; 75%; 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 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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.0 min
AC$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 0.67
  77.0385 1 C6H5+ 77.0386 -0.47
  79.0543 1 C6H7+ 79.0542 0.67
  89.0386 1 C7H5+ 89.0386 0.6
  91.0542 1 C7H7+ 91.0542 0.04
  93.0699 1 C7H9+ 93.0699 0.57
  103.0541 1 C8H7+ 103.0542 -1.13
  105.0338 1 C7H5O+ 105.0335 3.13
  105.0699 1 C8H9+ 105.0699 0.22
  106.0652 1 C7H8N+ 106.0651 0.42
  107.0492 1 C7H7O+ 107.0491 0.36
  115.0542 1 C9H7+ 115.0542 0.12
  116.0495 1 C8H6N+ 116.0495 0.38
  117.0335 1 C8H5O+ 117.0335 0.25
  117.0572 1 C8H7N+ 117.0573 -0.69
  117.07 1 C9H9+ 117.0699 0.97
  119.0492 1 C8H7O+ 119.0491 0.41
  121.0649 1 C8H9O+ 121.0648 0.48
  122.0601 1 C7H8NO+ 122.06 0.73
  131.049 1 C9H7O+ 131.0491 -0.7
  133.0649 1 C9H9O+ 133.0648 0.59
  134.06 1 C8H8NO+ 134.06 0.07
  144.0809 1 C10H10N+ 144.0808 0.65
  145.0649 1 C10H9O+ 145.0648 0.4
  147.0441 1 C9H7O2+ 147.0441 0.3
  152.0708 1 C8H10NO2+ 152.0706 1.48
  155.0602 1 C10H7N2+ 155.0604 -1.26
  162.0663 1 C8H8N3O+ 162.0662 0.44
  162.0913 1 C10H12NO+ 162.0913 -0.43
  163.0755 1 C10H11O2+ 163.0754 0.94
  164.0707 1 C9H10NO2+ 164.0706 0.46
  173.0603 1 C11H9O2+ 173.0597 3.26
  178.0865 1 C10H12NO2+ 178.0863 1.09
  190.0871 1 C11H12NO2+ 190.0863 4.55
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  56.0495 47755.6 159
  74.0601 114855.3 382
  77.0385 5117.1 17
  79.0543 12218.8 40
  89.0386 23835.6 79
  91.0542 46566.1 155
  93.0699 30366.6 101
  103.0541 5008 16
  105.0338 2213 7
  105.0699 43175.1 143
  106.0652 40165.3 133
  107.0492 60817.2 202
  115.0542 16449.7 54
  116.0495 11901.7 39
  117.0335 11283.7 37
  117.0572 5235.3 17
  117.07 38572.5 128
  119.0492 34222 113
  121.0649 44013.7 146
  122.0601 9304.9 30
  131.049 3431 11
  133.0649 197376.8 657
  134.06 46297.6 154
  144.0809 2144.1 7
  145.0649 299952.8 999
  147.0441 15218.7 50
  152.0708 3825.4 12
  155.0602 3754.1 12
  162.0663 30500.4 101
  162.0913 3968.7 13
  163.0755 3517.3 11
  164.0707 8826.1 29
  173.0603 3453.9 11
  178.0865 10545 35
  190.0871 4068.7 13
