ACCESSION: EA016906
RECORD_TITLE: Atenolol; LC-ESI-ITFT; MS2; 75%; R=7500; [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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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 -1.13
  72.0807 1 C4H10N+ 72.0808 -0.77
  74.06 1 C3H8NO+ 74.06 -0.27
  77.0388 1 C6H5+ 77.0386 3.29
  79.0542 1 C6H7+ 79.0542 0.3
  84.0808 1 C5H10N+ 84.0808 -0.07
  89.0385 1 C7H5+ 89.0386 -0.64
  91.0541 1 C7H7+ 91.0542 -0.95
  93.0697 1 C7H9+ 93.0699 -1.68
  98.0964 1 C6H12N+ 98.0964 -0.47
  100.1119 1 C6H14N+ 100.1121 -1.36
  105.0699 1 C8H9+ 105.0699 0.22
  106.065 1 C7H8N+ 106.0651 -1
  107.0491 1 C7H7O+ 107.0491 0.08
  116.0497 1 C8H6N+ 116.0495 2.02
  116.1068 1 C6H14NO+ 116.107 -1.38
  117.0334 1 C8H5O+ 117.0335 -1.04
  117.0699 1 C9H9+ 117.0699 0.46
  119.0492 1 C8H7O+ 119.0491 0.41
  121.0648 1 C8H9O+ 121.0648 -0.09
  122.06 1 C7H8NO+ 122.06 -0.41
  131.0491 1 C9H7O+ 131.0491 -0.31
  133.0648 1 C9H9O+ 133.0648 -0.31
  134.0601 1 C8H8NO+ 134.06 0.22
  136.0763 1 C8H10NO+ 136.0757 4.33
  145.0647 1 C10H9O+ 145.0648 -0.42
  147.0439 1 C9H7O2+ 147.0441 -1.06
  152.0698 1 C6H8N4O+ 152.0693 3.47
  155.0611 1 C10H7N2+ 155.0604 4.81
  162.0661 1 C8H8N3O+ 162.0662 -0.42
  162.0913 1 C10H12NO+ 162.0913 -0.5
  163.0759 1 C10H11O2+ 163.0754 3.09
  164.0709 1 C9H10NO2+ 164.0706 1.68
  173.0589 1 C11H9O2+ 173.0597 -4.6
  178.0859 1 C10H12NO2+ 178.0863 -2.22
  190.087 1 C11H12NO2+ 190.0863 4.13
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  56.0494 79858.8 178
  58.0651 12544.1 28
  72.0807 51593.7 115
  74.06 141104.3 316
  77.0388 7043.4 15
  79.0542 13074.7 29
  84.0808 5043.1 11
  89.0385 14191.2 31
  91.0541 51987.3 116
  93.0697 41832.8 93
  98.0964 28213.9 63
  100.1119 7976.4 17
  105.0699 23368.6 52
  106.065 30130.9 67
  107.0491 59563.4 133
  116.0497 10580 23
  116.1068 34037.7 76
  117.0334 10613.7 23
  117.0699 38493.7 86
  119.0492 50358.7 112
  121.0648 61993.9 138
  122.06 13943.5 31
  131.0491 5297.4 11
  133.0648 204738.6 458
  134.0601 54219.5 121
  136.0763 6167.9 13
  145.0647 445962.7 999
  147.0439 27043.5 60
  152.0698 4226.3 9
  155.0611 4116.5 9
  162.0661 43386.2 97
  162.0913 10018.3 22
  163.0759 8029 17
  164.0709 24014.5 53
  173.0589 7856.3 17
  178.0859 19049.6 42
  190.087 12705.7 28
