ACCESSION: EA016913
RECORD_TITLE: Atenolol; 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 169
CH$NAME: Atenolol
CH$NAME: 2-[4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H22N2O3
CH$EXACT_MASS: 266.1630
CH$SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(N)=O
CH$IUPAC: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
CH$LINK: CAS 29122-68-7
CH$LINK: HMDB HMDB01924
CH$LINK: KEGG D00235
CH$LINK: PUBCHEM CID:2249
CH$LINK: INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2162
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 267.171
MS$FOCUSED_ION: PRECURSOR_M/Z 267.1703
MS$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 -1.17
  58.0651 1 C3H8N+ 58.0651 -0.44
  72.0807 1 C4H10N+ 72.0808 -1.05
  74.06 1 C3H8NO+ 74.06 -0.54
  77.0385 1 C6H5+ 77.0386 -0.47
  79.0542 1 C6H7+ 79.0542 -0.46
  84.0806 1 C5H10N+ 84.0808 -1.73
  89.0385 1 C7H5+ 89.0386 -0.75
  91.0542 1 C7H7+ 91.0542 -0.51
  93.0698 1 C7H9+ 93.0699 -0.72
  98.0964 1 C6H12N+ 98.0964 -0.67
  100.112 1 C6H14N+ 100.1121 -0.26
  103.0542 1 C8H7+ 103.0542 -0.74
  105.0446 1 C6H5N2+ 105.0447 -1.19
  105.0698 1 C8H9+ 105.0699 -0.63
  106.0651 1 C7H8N+ 106.0651 -0.62
  107.0491 1 C7H7O+ 107.0491 -0.76
  115.0542 1 C9H7+ 115.0542 -0.67
  116.0494 1 C8H6N+ 116.0495 -0.82
  116.1069 1 C6H14NO+ 116.107 -0.43
  117.0334 1 C8H5O+ 117.0335 -0.69
  117.0574 1 C8H7N+ 117.0573 0.93
  117.0698 1 C9H9+ 117.0699 -0.66
  119.0491 1 C8H7O+ 119.0491 -0.6
  121.0647 1 C8H9O+ 121.0648 -0.84
  122.0599 1 C7H8NO+ 122.06 -1.23
  131.0491 1 C9H7O+ 131.0491 -0.62
  133.0647 1 C9H9O+ 133.0648 -0.76
  134.0599 1 C8H8NO+ 134.06 -0.9
  144.0806 1 C10H10N+ 144.0808 -1.15
  145.0647 1 C10H9O+ 145.0648 -0.56
  147.0439 1 C9H7O2+ 147.0441 -0.72
  155.0603 1 C10H7N2+ 155.0604 -0.35
  162.066 1 C8H8N3O+ 162.0662 -0.92
  162.0914 1 C10H12NO+ 162.0913 0.06
  190.087 1 C11H12NO2+ 190.0863 3.71
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  56.0494 47137.4 228
  58.0651 6175.7 29
  72.0807 17683.4 85
  74.06 58106.7 282
  77.0385 12083.7 58
  79.0542 22524.1 109
  84.0806 3514.7 17
  89.0385 43952.7 213
  91.0542 72704.1 353
  93.0698 25826.7 125
  98.0964 6391.3 31
  100.112 5724.1 27
  103.0542 8005.8 38
  105.0446 3262.3 15
  105.0698 36049.2 175
  106.0651 41412 201
  107.0491 86095.1 418
  115.0542 40179.4 195
  116.0494 13107.8 63
  116.1069 2326.4 11
  117.0334 11964.7 58
  117.0574 4261.6 20
  117.0698 46925.6 227
  119.0491 25148.2 122
  121.0647 21848.8 106
  122.0599 7766.9 37
  131.0491 6196.1 30
  133.0647 106636.2 517
  134.0599 35031.7 170
  144.0806 3221.2 15
  145.0647 205739.8 999
  147.0439 10583 51
  155.0603 5573.2 27
  162.066 13793.1 66
  162.0914 2631.2 12
  190.087 3674.9 17
