ACCESSION: MSBNK-Keio_Univ-KO009175
RECORD_TITLE: Propranolol; LC-ESI-IT; MS3; m/z: 260/116; [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 0.80/0.55

MS$FOCUSED_ION: PRECURSOR_M/Z 260/116
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00di-9200000000-2f102916e2fe0f6c1f4b
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  56.2 522.65 407
  57.2 4.23 3
  60.2 29.54 23
  72.2 1284.40 999
  73.1 10.54 8
  74.1 745.23 580
  75.2 4.15 3
  86.2 19.45 15
  98.1 96.68 75
  115.0 17.69 14
  116.1 569.29 443
  117.1 21.54 17
  187.1 3.23 3
  300.7 1.92 1
//