ACCESSION: MSBNK-Athens_Univ-AU110605
RECORD_TITLE: Atenolol; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.06
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1106

CH$NAME: Atenolol
CH$NAME: 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₂N₂O₃
CH$EXACT_MASS: 266.1630426
CH$SMILES: CC(C)NCC(COc1ccc(cc1)CC(=O)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$LINK: CHEBI 2904
CH$LINK: KEGG D00235
CH$LINK: PUBCHEM CID:2249
CH$LINK: INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2162
CH$LINK: COMPTOX DTXSID2022628

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.1 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 267.1702
MS$FOCUSED_ION: PRECURSOR_M/Z 267.1703
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-0002-0900000000-f333c3bfc9bd6c0593d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0489 C7H7O+ 1 107.0491 -2.14
  116.049 C8H6N+ 2 116.0495 -4.03
  116.0562 C4H8N2O2+ 1 116.058 -15.33
  117.0328 C8H5O+ 1 117.0335 -6.21
  117.0559 C5H9O3+ 2 117.0546 10.77
  117.0685 C9H9+ 2 117.0699 -11.54
  118.0596 C3H8N3O2+ 1 118.0611 -12.34
  118.0722 C4H10N2O2+ 1 118.0737 -12.55
  119.0486 C8H7O+ 1 119.0491 -4.49
  119.0848 C9H11+ 1 119.0855 -5.87
  120.0519 C3H8N2O3+ 1 120.0529 -8.93
  121.0634 C8H9O+ 2 121.0648 -11.43
  122.0596 C7H8NO+ 1 122.06 -3.56
  122.0666 C3H10N2O3+ 1 122.0686 -16.31
  126.0456 C10H6+ 1 126.0464 -6.26
  127.0527 C10H7+ 2 127.0542 -11.71
  128.058 C5H8N2O2+ 1 128.058 0
  131.0483 C9H7O+ 1 131.0491 -6.07
  132.054 C4H8N2O3+ 2 132.0529 7.82
  134.0599 C8H8NO+ 1 134.06 -0.97
  135.0642 C3H9N3O3+ 3 135.0638 2.44
  136.0749 C8H10NO+ 1 136.0757 -5.94
  143.0724 C10H9N+ 2 143.073 -3.65
  144.0556 C10H8O+ 2 144.057 -9.32
  144.0801 C10H10N+ 2 144.0808 -4.93
  145.0636 C10H9O+ 2 145.0648 -8.09
  146.0667 C9[13]CH9O+ 1 146.0687 -13.63
  147.0431 C9H7O2+ 1 147.0441 -6.33
  147.0694 C9H9NO+ 1 147.0679 10.14
  148.0453 C4H8N2O4+ 1 148.0479 -17.29
  152.069 C8H10NO2+ 1 152.0706 -10.57
  155.0586 C7H9NO3+ 2 155.0577 5.75
  156.0603 C11H8O+ 1 156.057 21.1
  162.0648 C10H10O2+ 1 162.0675 -16.86
  162.0895 C10H12NO+ 1 162.0913 -11.53
  163.0726 C10H11O2+ 1 163.0754 -16.89
  164.0698 C9H10NO2+ 1 164.0706 -5.02
  173.0567 C11H9O2+ 1 173.0597 -17.62
  178.0857 C10H12NO2+ 1 178.0863 -3.12
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  107.0489 356 6
  116.049 3504 64
  116.0562 2928 53
  117.0328 2300 42
  117.0559 1528 28
  117.0685 7844 143
  118.0596 324 5
  118.0722 820 15
  119.0486 3252 59
  119.0848 352 6
  120.0519 516 9
  121.0634 3284 60
  122.0596 884 16
  122.0666 668 12
  126.0456 328 6
  127.0527 2540 46
  128.058 552 10
  131.0483 3228 59
  132.054 664 12
  134.0599 6808 124
  135.0642 568 10
  136.0749 724 13
  143.0724 596 10
  144.0556 4928 90
  144.0801 460 8
  145.0636 54476 999
  146.0667 6636 121
  147.0431 2884 52
  147.0694 564 10
  148.0453 464 8
  152.069 836 15
  155.0586 2876 52
  156.0603 316 5
  162.0648 2236 41
  162.0895 380 6
  163.0726 376 6
  164.0698 476 8
  173.0567 332 6
  178.0857 400 7
//