MassBank Record: KO003927

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Propranolol; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO003927
RECORD_TITLE: Propranolol; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P192

CH$NAME: Propranolol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H21NO2
CH$EXACT_MASS: 259.15723
CH$SMILES: CC(C)NCC(O)COc(c1)c(c2)c(ccc2)cc1
CH$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: COMPTOX DTXSID6023525
CH$LINK: INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N
CH$LINK: KEGG C07407
CH$LINK: NIKKAJI J6.653B
CH$LINK: PUBCHEM SID:9611

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 260
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0090000000-ee9d9c871e322202a948
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  72.2 14851.5 1.0
  88.9 24752.5 1.0
  108.3 133664.0 1.0
  112.8 24752.5 1.0
  113.4 39604.0 1.0
  116.1 227723.0 1.0
  116.7 14851.5 1.0
  124.3 19802.0 1.0
  132.3 19802.0 1.0
  134.5 19802.0 1.0
  139.9 49505.0 1.0
  141.3 29703.0 1.0
  152.8 14851.5 1.0
  155.3 34653.5 1.0
  156.8 133664.0 1.0
  162.1 29703.0 1.0
  168.5 19802.0 1.0
  170.0 272278.0 1.0
  172.2 39604.0 1.0
  182.9 316832.0 1.0
  190.0 103960.0 1.0
  192.1 49505.0 1.0
  200.0 267327.0 1.0
  201.5 198020.0 1.0
  203.0 14851.5 1.0
  207.1 74257.5 1.0
  218.0 79208.0 1.0
  219.7 59406.0 1.0
  224.1 173268.0 1.0
  225.3 158416.0 1.0
  227.9 19802.0 1.0
  242.0 113862.0 1.0
  243.5 915842.0 4.0
  260.4 2.37703008E8 999.0
  261.6 29703.0 1.0
//