ACCESSION: EA016905
RECORD_TITLE: Atenolol; LC-ESI-ITFT; MS2; 60%; 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 60 % (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 -1.35
  58.0651 1 C3H8N+ 58.0651 0.07
  72.0807 1 C4H10N+ 72.0808 -0.5
  74.06 1 C3H8NO+ 74.06 -0.41
  84.0805 1 C5H10N+ 84.0808 -2.92
  91.0541 1 C7H7+ 91.0542 -1.06
  93.0699 1 C7H9+ 93.0699 0.04
  98.0963 1 C6H12N+ 98.0964 -0.87
  100.112 1 C6H14N+ 100.1121 -0.26
  105.07 1 C8H9+ 105.0699 1.65
  106.065 1 C7H8N+ 106.0651 -1.47
  107.0491 1 C7H7O+ 107.0491 -0.76
  116.1069 1 C6H14NO+ 116.107 -0.43
  117.0577 1 C8H7N+ 117.0573 3.16
  117.0697 1 C9H9+ 117.0699 -1.42
  119.049 1 C8H7O+ 119.0491 -0.93
  121.0647 1 C8H9O+ 121.0648 -0.75
  122.0597 1 C7H8NO+ 122.06 -3.12
  133.0648 1 C9H9O+ 133.0648 -0.31
  134.0598 1 C8H8NO+ 134.06 -1.94
  145.0647 1 C10H9O+ 145.0648 -0.49
  147.044 1 C9H7O2+ 147.0441 -0.38
  152.0703 1 C8H10NO2+ 152.0706 -1.74
  162.0663 1 C8H8N3O+ 162.0662 0.81
  162.091 1 C10H12NO+ 162.0913 -1.85
  163.0752 1 C10H11O2+ 163.0754 -0.96
  164.0705 1 C9H10NO2+ 164.0706 -0.52
  173.0596 1 C11H9O2+ 173.0597 -0.79
  178.086 1 C10H12NO2+ 178.0863 -1.26
  190.086 1 C11H12NO2+ 190.0863 -1.24
  208.0966 1 C11H14NO3+ 208.0968 -1.15
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  56.0494 89270 163
  58.0651 13917 25
  72.0807 103993.3 190
  74.06 224461.5 410
  84.0805 4847.3 8
  91.0541 21634.9 39
  93.0699 22839.8 41
  98.0963 88168.8 161
  100.112 8745.2 15
  105.07 11823.3 21
  106.065 6154 11
  107.0491 27993.6 51
  116.1069 112816 206
  117.0577 4489.4 8
  117.0697 12208.7 22
  119.049 37648.6 68
  121.0647 70126.9 128
  122.0597 12250 22
  133.0648 144725.5 264
  134.0598 13714.7 25
  145.0647 546751.4 999
  147.044 39668.9 72
  152.0703 17345.9 31
  162.0663 27304.6 49
  162.091 44831.5 81
  163.0752 20918.7 38
  164.0705 78944.1 144
  173.0596 42650.6 77
  178.086 115292.8 210
  190.086 157085.2 287
  208.0966 29330.9 53
