ACCESSION: MSBNK-Eawag-EA016905
RECORD_TITLE: Atenolol; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 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$LINK: CHEMSPIDER 2162
CH$LINK: COMPTOX DTXSID2022628

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-006t-3900000000-ff916216d2f4fc373c18
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -1.35
  58.0651 C3H8N+ 1 58.0651 0.07
  72.0807 C4H10N+ 1 72.0808 -0.5
  74.06 C3H8NO+ 1 74.06 -0.41
  84.0805 C5H10N+ 1 84.0808 -2.92
  91.0541 C7H7+ 1 91.0542 -1.06
  93.0699 C7H9+ 1 93.0699 0.04
  98.0963 C6H12N+ 1 98.0964 -0.87
  100.112 C6H14N+ 1 100.1121 -0.26
  105.07 C8H9+ 1 105.0699 1.65
  106.065 C7H8N+ 1 106.0651 -1.47
  107.0491 C7H7O+ 1 107.0491 -0.76
  116.1069 C6H14NO+ 1 116.107 -0.43
  117.0577 C8H7N+ 1 117.0573 3.16
  117.0697 C9H9+ 1 117.0699 -1.42
  119.049 C8H7O+ 1 119.0491 -0.93
  121.0647 C8H9O+ 1 121.0648 -0.75
  122.0597 C7H8NO+ 1 122.06 -3.12
  133.0648 C9H9O+ 1 133.0648 -0.31
  134.0598 C8H8NO+ 1 134.06 -1.94
  145.0647 C10H9O+ 1 145.0648 -0.49
  147.044 C9H7O2+ 1 147.0441 -0.38
  152.0703 C8H10NO2+ 1 152.0706 -1.74
  162.0663 C8H8N3O+ 1 162.0662 0.81
  162.091 C10H12NO+ 1 162.0913 -1.85
  163.0752 C10H11O2+ 1 163.0754 -0.96
  164.0705 C9H10NO2+ 1 164.0706 -0.52
  173.0596 C11H9O2+ 1 173.0597 -0.79
  178.086 C10H12NO2+ 1 178.0863 -1.26
  190.086 C11H12NO2+ 1 190.0863 -1.24
  208.0966 C11H14NO3+ 1 208.0968 -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
//