ACCESSION: MSBNK-Keio_Univ-KO009174
RECORD_TITLE: Propranolol; LC-ESI-IT; MS3; m/z: 260/157; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P192
COMMENT: [MS2] KO009171

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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.80/0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 260/157
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-004i-0900000000-228cc85de86e4b27504a
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  88.2 3.85 5
  114.1 11.23 16
  128.0 21.84 30
  129.1 718.23 999
  130.1 93.36 130
  153.1 6.38 9
  154.1 3.69 5
  158.1 115.25 160
  169.0 13.46 19
  171.5 3.38 5
  174.3 9.61 13
  187.1 14.67 20
  201.1 0.92 1
  202.1 25.82 36
  207.1 2.69 4
  232.0 8.46 12
//