ACCESSION: EA016912
RECORD_TITLE: Atenolol; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 2.0 min
AC$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 -0.99
  58.0651 1 C3H8N+ 58.0651 -0.61
  72.0807 1 C4H10N+ 72.0808 -0.5
  74.06 1 C3H8NO+ 74.06 -0.68
  77.0385 1 C6H5+ 77.0386 -1.38
  79.0541 1 C6H7+ 79.0542 -1.48
  84.0807 1 C5H10N+ 84.0808 -0.9
  89.0384 1 C7H5+ 89.0386 -1.76
  91.0542 1 C7H7+ 91.0542 -0.51
  93.0698 1 C7H9+ 93.0699 -1.25
  98.0963 1 C6H12N+ 98.0964 -0.98
  100.1121 1 C6H14N+ 100.1121 0.24
  103.0543 1 C8H7+ 103.0542 1
  105.0698 1 C8H9+ 105.0699 -0.92
  106.065 1 C7H8N+ 106.0651 -0.9
  107.049 1 C7H7O+ 107.0491 -0.95
  115.0541 1 C9H7+ 115.0542 -1.27
  116.0494 1 C8H6N+ 116.0495 -0.22
  116.1069 1 C6H14NO+ 116.107 -1.04
  117.0333 1 C8H5O+ 117.0335 -1.8
  117.0697 1 C9H9+ 117.0699 -1.17
  119.049 1 C8H7O+ 119.0491 -0.85
  121.0647 1 C8H9O+ 121.0648 -1
  122.0599 1 C7H8NO+ 122.06 -0.82
  131.0491 1 C9H7O+ 131.0491 -0.62
  133.0647 1 C9H9O+ 133.0648 -0.84
  134.0599 1 C8H8NO+ 134.06 -1.2
  144.0808 1 C10H10N+ 144.0808 -0.04
  145.0647 1 C10H9O+ 145.0648 -0.63
  147.0439 1 C9H7O2+ 147.0441 -1.06
  147.0802 1 C10H11O+ 147.0804 -1.57
  152.0706 1 C8H10NO2+ 152.0706 -0.1
  155.0602 1 C10H7N2+ 155.0604 -0.87
  162.066 1 C8H8N3O+ 162.0662 -1.29
  162.0909 1 C10H12NO+ 162.0913 -2.53
  163.0754 1 C10H11O2+ 163.0754 0.45
  164.0705 1 C9H10NO2+ 164.0706 -0.34
  173.0593 1 C11H9O2+ 173.0597 -2.4
  178.0859 1 C10H12NO2+ 178.0863 -1.83
  190.0861 1 C11H12NO2+ 190.0863 -0.71
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  56.0494 69669.2 181
  58.0651 9716.3 25
  72.0807 41533 108
  74.06 109023.4 283
  77.0385 6787.4 17
  79.0541 12672.8 32
  84.0807 5162 13
  89.0384 12421.5 32
  91.0542 44541.9 115
  93.0698 31258 81
  98.0963 20806.7 54
  100.1121 11129 28
  103.0543 3567.6 9
  105.0698 26154 68
  106.065 26278.6 68
  107.049 50095.2 130
  115.0541 10538.6 27
  116.0494 8215.5 21
  116.1069 28730.1 74
  117.0333 6960.3 18
  117.0697 33906.7 88
  119.049 40741.5 105
  121.0647 54630.4 142
  122.0599 8136 21
  131.0491 3504.9 9
  133.0647 167111.2 434
  134.0599 45281.7 117
  144.0808 2602.5 6
  145.0647 384059.7 999
  147.0439 26761.9 69
  147.0802 4380.2 11
  152.0706 6337.2 16
  155.0602 4557.4 11
  162.066 33252.8 86
  162.0909 8893 23
  163.0754 6406.6 16
  164.0705 16290.4 42
  173.0593 8080 21
  178.0859 13842.2 36
  190.0861 13927.7 36
