ACCESSION: MSBNK-Athens_Univ-AU110802
RECORD_TITLE: Propranolol; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1108

CH$NAME: Propranolol
CH$NAME: 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₁NO₂
CH$EXACT_MASS: 259.1572289
CH$SMILES: CC(C)NCC(O)COC1=C2C=CC=CC2=CC=C1
CH$IUPAC: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
CH$LINK: CAS 525-66-6
CH$LINK: CHEBI 8499
CH$LINK: KEGG D08443
CH$LINK: PUBCHEM CID:4946
CH$LINK: INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4777
CH$LINK: COMPTOX DTXSID6023525

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 6.343 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$FOCUSED_ION: BASE_PEAK 325.1714
MS$FOCUSED_ION: PRECURSOR_M/Z 260.1645
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-03di-0490000000-50826f709e972cce9691
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.1064 C6H14NO+ 1 116.107 -5.13
  117.1095 C5[13]CH14NO+ 1 117.1109 -12.3
  129.0688 C10H9+ 1 129.0699 -8.73
  141.0687 C11H9+ 1 141.0699 -8.27
  145.0636 C10H9O+ 1 145.0648 -8.48
  153.0686 C12H9+ 1 153.0699 -8.06
  155.0844 C12H11+ 1 155.0855 -7.4
  156.0875 C11[13]CH11+ 1 156.0894 -12.13
  157.0637 C11H9O+ 1 157.0648 -7.25
  158.0673 C10[13]CH9O+ 1 158.0687 -9.03
  165.0686 C13H9+ 1 165.0699 -7.85
  183.0794 C13H11O+ 1 183.0804 -5.89
  184.0825 C12[13]CH11O+ 1 184.0843 -9.82
  218.1168 C13H16NO2+ 1 218.1176 -3.4
  219.1204 C12[13]CH16NO2+ 1 219.1215 -4.85
  242.153 C16H20NO+ 1 242.1539 -3.72
  260.164 C16H22NO2+ 1 260.1645 -1.85
  261.1672 C15[13]CH22NO2+ 1 261.1684 -4.73
  262.1701 C14[13]C2H22NO2+ 1 262.1718 -6.42
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  116.1064 58788 52
  117.1095 6032 5
  129.0688 11680 10
  141.0687 13272 11
  145.0636 13400 11
  153.0686 7052 6
  155.0844 47876 42
  156.0875 6032 5
  157.0637 120680 106
  158.0673 12580 11
  165.0686 15940 14
  183.0794 302412 267
  184.0825 36620 32
  218.1168 59676 52
  219.1204 8744 7
  242.153 7032 6
  260.164 1127720 999
  261.1672 141796 125
  262.1701 11716 10
//