ACCESSION: EA016911
RECORD_TITLE: Atenolol; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 2.0 min
AC$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 -0.64
  58.0651 1 C3H8N+ 58.0651 -1.13
  72.0808 1 C4H10N+ 72.0808 -0.08
  74.06 1 C3H8NO+ 74.06 0
  84.0807 1 C5H10N+ 84.0808 -1.38
  91.0542 1 C7H7+ 91.0542 -0.4
  93.0698 1 C7H9+ 93.0699 -0.72
  98.0964 1 C6H12N+ 98.0964 -0.36
  100.112 1 C6H14N+ 100.1121 -0.26
  105.0698 1 C8H9+ 105.0699 -0.63
  106.0651 1 C7H8N+ 106.0651 -0.43
  107.0491 1 C7H7O+ 107.0491 -0.2
  116.1069 1 C6H14NO+ 116.107 -0.61
  117.0698 1 C9H9+ 117.0699 -0.4
  119.0491 1 C8H7O+ 119.0491 -0.68
  121.0647 1 C8H9O+ 121.0648 -0.59
  122.06 1 C7H8NO+ 122.06 -0.41
  131.0492 1 C9H7O+ 131.0491 0.37
  133.0647 1 C9H9O+ 133.0648 -0.46
  134.06 1 C8H8NO+ 134.06 -0.15
  136.0753 1 C8H10NO+ 136.0757 -2.8
  144.0808 1 C10H10N+ 144.0808 0.52
  145.0648 1 C10H9O+ 145.0648 -0.22
  147.0439 1 C9H7O2+ 147.0441 -1.13
  147.0805 1 C10H11O+ 147.0804 0.53
  152.0705 1 C8H10NO2+ 152.0706 -0.36
  161.0594 1 C10H9O2+ 161.0597 -1.96
  162.0662 1 C8H8N3O+ 162.0662 0.2
  162.0913 1 C10H12NO+ 162.0913 -0.56
  163.0753 1 C10H11O2+ 163.0754 -0.4
  164.0705 1 C9H10NO2+ 164.0706 -0.58
  173.0596 1 C11H9O2+ 173.0597 -0.67
  178.0861 1 C10H12NO2+ 178.0863 -0.7
  190.0862 1 C11H12NO2+ 190.0863 -0.39
  204.1377 1 C13H18NO+ 204.1383 -3.09
  208.0967 1 C11H14NO3+ 208.0968 -0.43
  225.1239 1 C11H17N2O3+ 225.1234 2.36
  267.1699 1 C14H23N2O3+ 267.1703 -1.49
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  56.0494 76299.8 169
  58.0651 9446.6 20
  72.0808 78476.7 174
  74.06 171447.7 380
  84.0807 4853 10
  91.0542 18399.9 40
  93.0698 13262.4 29
  98.0964 69666 154
  100.112 7989.9 17
  105.0698 9406.3 20
  106.0651 5986.6 13
  107.0491 27992 62
  116.1069 81617 181
  117.0698 13734.7 30
  119.0491 25384 56
  121.0647 59519 132
  122.06 9894.8 21
  131.0492 4865.1 10
  133.0647 131841.4 292
  134.06 13078.8 29
  136.0753 4871.4 10
  144.0808 2121.4 4
  145.0648 449796.9 999
  147.0439 31462.1 69
  147.0805 4530.3 10
  152.0705 13727.1 30
  161.0594 6052.6 13
  162.0662 22568 50
  162.0913 31972.2 71
  163.0753 12983.8 28
  164.0705 62944.8 139
  173.0596 32130.5 71
  178.0861 90585.2 201
  190.0862 133301 296
  204.1377 2660 5
  208.0967 20000.1 44
  225.1239 11104 24
  267.1699 19521.3 43
