ACCESSION: MSBNK-Keio_Univ-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: KEGG C07407
CH$LINK: NIKKAJI J6.653B
CH$LINK: PUBCHEM SID:9611
CH$LINK: INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6023525

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.
  72.200 14851.5 1
  88.900 24752.5 1
  108.300 133663.5 1
  112.800 24752.5 1
  113.400 39604.0 1
  116.100 227723.0 1
  116.700 14851.5 1
  124.300 19802.0 1
  132.300 19802.0 1
  134.500 19802.0 1
  139.900 49505.0 1
  141.300 29703.0 1
  152.800 14851.5 1
  155.300 34653.5 1
  156.800 133663.5 1
  162.100 29703.0 1
  168.500 19802.0 1
  170.000 272277.5 1
  172.200 39604.0 1
  182.900 316832.0 1
  190.000 103960.5 1
  192.100 49505.0 1
  200.000 267327.0 1
  201.500 198020.0 1
  203.000 14851.5 1
  207.100 74257.5 1
  218.000 79208.0 1
  219.700 59406.0 1
  224.100 173267.5 1
  225.300 158416.0 1
  227.900 19802.0 1
  242.000 113861.5 1
  243.500 915842.5 4
  260.400 237703208.0 999
  261.600 29703.0 1
//