ACCESSION: MSBNK-Athens_Univ-AU220906
RECORD_TITLE: Oxprenolol; LC-ESI-QTOF; MS2; CE: RAMP 20.3-30.5 eV; R=35000; [M+H]+
DATE: 2016.02.29
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2209

CH$NAME: Oxprenolol
CH$NAME: 1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₃NO₃
CH$EXACT_MASS: 265.1677936
CH$SMILES: CC(C)NCC(COc1ccccc1OCC=C)O
CH$IUPAC: InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3
CH$LINK: CAS 6452-71-7
CH$LINK: CHEBI 113756
CH$LINK: KEGG D08318
CH$LINK: PUBCHEM CID:4631
CH$LINK: INCHIKEY CEMAWMOMDPGJMB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4470
CH$LINK: COMPTOX DTXSID1043835

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$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 20.3-30.5 eV
AC$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 5.494 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$FOCUSED_ION: BASE_PEAK 266.1658
MS$FOCUSED_ION: PRECURSOR_M/Z 266.1751
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-006t-7920000000-1fed9f62e7ece1c8e951
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0641 C3H8N+ 1 58.0651 -18.04
  70.064 C4H8N+ 2 70.0651 -15.58
  72.08 C4H10N+ 1 72.0808 -11.08
  73.0832 C3[13]CH10N+ 1 73.0847 -20.26
  110.0602 C6H8NO+ 1 110.06 1.65
  115.054 C9H7+ 1 115.0542 -2.4
  133.0755 C5H11NO3+ 1 133.0733 16.41
  144.0803 C10H10N+ 2 144.0808 -3.39
  180.0796 C13H10N+ 2 180.0808 -6.33
  182.0958 C13H12N+ 2 182.0964 -3.24
  194.0833 C10H12NO3+ 1 194.0812 10.74
  195.0916 C10H13NO3+ 1 195.089 13.21
  196.0943 C10H14NO3+ 1 196.0968 -13.07
  197.0972 C9[13]CH14NO3+ 1 197.1007 -17.75
  207.0909 C11H13NO3+ 1 207.089 9.02
  209.1068 C11H15NO3+ 1 209.1046 10.14
  210.1099 C10[13]CH15NO3+ 1 210.1085 6.66
  220.0979 C12H14NO3+ 1 220.0968 4.79
  223.1224 C12H17NO3+ 1 223.1203 9.23
  224.1248 C11[13]CH17NO3+ 1 224.1242 2.89
  235.1225 C13H17NO3+ 1 235.1203 9.28
  236.1253 C12[13]CH17NO3+ 1 236.1242 4.78
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  58.0641 9384 8
  70.064 23440 22
  72.08 1004568 945
  73.0832 33428 31
  110.0602 18412 17
  115.054 8328 7
  133.0755 5744 5
  144.0803 5396 5
  180.0796 10496 9
  182.0958 12328 11
  194.0833 27460 25
  195.0916 1061620 999
  196.0943 169012 159
  197.0972 8928 8
  207.0909 5692 5
  209.1068 208348 196
  210.1099 25856 24
  220.0979 5404 5
  223.1224 39276 36
  224.1248 5728 5
  235.1225 47948 45
  236.1253 7276 6
//