ACCESSION: MSBNK-Keio_Univ-KO009173
RECORD_TITLE: Propranolol; LC-ESI-IT; MS3; m/z: 260/183; [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 0.80/0.70

MS$FOCUSED_ION: PRECURSOR_M/Z 260/183
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0aor-0900000000-8c16e93fb43526b3c84f
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  55.2 56.62 40
  56.2 2.08 1
  71.2 5.23 4
  88.1 1.77 1
  91.1 5.69 4
  114.0 6.08 4
  141.0 382.55 267
  142.1 57.93 40
  153.1 201.56 141
  154.0 26.31 18
  155.1 1430.25 999
  156.1 124.08 87
  165.1 740.53 517
  166.0 56.54 39
  167.0 9.38 7
  168.1 119.00 83
  169.0 11.23 8
  183.1 20.01 14
  184.1 54.93 38
  213.1 3.23 2
  235.2 4.92 3
  270.2 3.00 2
//