ACCESSION: EA267011
RECORD_TITLE: Atenolol-desisopropyl; LC-ESI-ITFT; MS2; 60%; 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 60 % (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 0.54
  79.0541 1 C6H7+ 79.0542 -2.11
  91.0542 1 C7H7+ 91.0542 -0.07
  93.0699 1 C7H9+ 93.0699 0.04
  105.0699 1 C8H9+ 105.0699 0.03
  106.0652 1 C7H8N+ 106.0651 0.42
  107.0492 1 C7H7O+ 107.0491 0.27
  116.0492 1 C8H6N+ 116.0495 -2.55
  117.07 1 C9H9+ 117.0699 0.97
  119.0491 1 C8H7O+ 119.0491 0.07
  121.0648 1 C8H9O+ 121.0648 -0.09
  122.06 1 C7H8NO+ 122.06 -0.17
  131.0487 1 C9H7O+ 131.0491 -3.6
  133.0648 1 C9H9O+ 133.0648 0.22
  134.06 1 C8H8NO+ 134.06 0.07
  136.0757 1 C8H10NO+ 136.0757 -0.22
  144.0807 1 C10H10N+ 144.0808 -0.6
  145.0649 1 C10H9O+ 145.0648 0.4
  147.0441 1 C9H7O2+ 147.0441 0.16
  147.0803 1 C10H11O+ 147.0804 -1.03
  152.0707 1 C8H10NO2+ 152.0706 0.3
  161.0596 1 C10H9O2+ 161.0597 -0.66
  162.0661 1 C8H8N3O+ 162.0662 -0.3
  162.0913 1 C10H12NO+ 162.0913 0
  163.0755 1 C10H11O2+ 163.0754 0.94
  164.0705 1 C9H10NO2+ 164.0706 -0.52
  173.0597 1 C11H9O2+ 173.0597 0.2
  178.0863 1 C10H12NO2+ 178.0863 0.14
  190.0863 1 C11H12NO2+ 190.0863 0.13
  208.0968 1 C11H14NO3+ 208.0968 0.1
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  56.0495 53795 135
  74.0601 198033.4 499
  79.0541 3842.8 9
  91.0542 28949.6 72
  93.0699 20458.2 51
  105.0699 16929.4 42
  106.0652 13879.9 34
  107.0492 36516.4 92
  116.0492 2492.7 6
  117.07 15318.8 38
  119.0491 32660.7 82
  121.0648 65886.1 166
  122.06 10536.2 26
  131.0487 4088.7 10
  133.0648 193082.2 486
  134.06 21980.1 55
  136.0757 3411.5 8
  144.0807 2556.1 6
  145.0649 396376.2 999
  147.0441 29549.8 74
  147.0803 4488.1 11
  152.0707 12134.7 30
  161.0596 6478.2 16
  162.0661 33784.3 85
  162.0913 27571.5 69
  163.0755 8503.3 21
  164.0705 43361 109
  173.0597 26338.4 66
  178.0863 82030.5 206
  190.0863 55504 139
  208.0968 16433.8 41
