ACCESSION: EA267010
RECORD_TITLE: Atenolol-desisopropyl; LC-ESI-ITFT; MS2; 45%; 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 45 % (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 0.44
  74.0601 1 C3H8NO+ 74.06 1.21
  91.0542 1 C7H7+ 91.0542 -0.4
  93.07 1 C7H9+ 93.0699 1.54
  105.0699 1 C8H9+ 105.0699 0.32
  107.0492 1 C7H7O+ 107.0491 0.18
  117.0697 1 C9H9+ 117.0699 -1.42
  119.0492 1 C8H7O+ 119.0491 0.49
  121.0649 1 C8H9O+ 121.0648 0.48
  122.0601 1 C7H8NO+ 122.06 0.9
  133.0648 1 C9H9O+ 133.0648 0.37
  134.0599 1 C8H8NO+ 134.06 -0.9
  145.0649 1 C10H9O+ 145.0648 0.75
  147.0442 1 C9H7O2+ 147.0441 0.64
  147.0809 1 C10H11O+ 147.0804 3.25
  152.0707 1 C8H10NO2+ 152.0706 0.56
  161.0597 1 C10H9O2+ 161.0597 0.15
  162.0664 1 C8H8N3O+ 162.0662 1.24
  162.0914 1 C10H12NO+ 162.0913 0.61
  163.0753 1 C10H11O2+ 163.0754 -0.4
  164.0707 1 C9H10NO2+ 164.0706 0.82
  173.0598 1 C11H9O2+ 173.0597 0.31
  178.0864 1 C10H12NO2+ 178.0863 0.65
  180.1022 1 C10H14NO2+ 180.1019 1.69
  182.0814 1 C9H12NO3+ 182.0812 1.16
  190.0864 1 C11H12NO2+ 190.0863 0.66
  208.0969 1 C11H14NO3+ 208.0968 0.43
  225.1234 1 C11H17N2O3+ 225.1234 0.36
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  56.0495 57517 179
  74.0601 302607.9 946
  91.0542 6578.4 20
  93.07 5650.2 17
  105.0699 5865.9 18
  107.0492 11400.9 35
  117.0697 4060 12
  119.0492 11565.9 36
  121.0649 26203.5 81
  122.0601 5672 17
  133.0648 86969.9 272
  134.0599 2333.6 7
  145.0649 319328.4 999
  147.0442 22202.3 69
  147.0809 2215 6
  152.0707 15224.6 47
  161.0597 6961.5 21
  162.0664 5506.1 17
  162.0914 59650.1 186
  163.0753 9331 29
  164.0707 60845.5 190
  173.0598 56315.7 176
  178.0864 223643.4 699
  180.1022 7080.5 22
  182.0814 5864.8 18
  190.0864 313071.4 979
  208.0969 149529.8 467
  225.1234 172772.9 540
