ACCESSION: MSBNK-Keio_Univ-KO009171
RECORD_TITLE: Propranolol; LC-ESI-IT; MS2; m/z: 260; [M+H]+
DATE: 2011.05.10 (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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.80

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

PK$SPLASH: splash10-0159-1900000000-63f0b6b57a76617acc2d
PK$ANNOTATION: m/z struct. num formula mass
  74.2 1 1 C3H8NO 74.06059
  98.1 1 1 C6H12N 98.09697
  116.1 1 1 C6H14NO 116.10754
  157.0 1 1 C11H9O 157.06534
  183.1 1 1 C13H11O 183.08099
  218.1 1 1 C13H16NO2 218.1181
  242.2 1 1 C16H20NO 242.15449
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  72.2 4259.33 2
  74.2 60589.94 34
  75.2 527.21 1
  76.2 250.61 1
  76.8 696.61 1
  79.2 526.26 1
  81.2 366.13 1
  82.0 245.33 1
  84.0 1972.51 1
  85.1 164.12 1
  86.2 164148.56 92
  87.1 180.41 1
  88.2 71.99 1
  90.1 18515.98 10
  96.1 2592.61 1
  98.1 372928.10 209
  100.1 1714.20 1
  102.1 3293.63 2
  105.2 579.31 1
  114.0 8302.38 5
  115.0 4337.13 2
  116.1 1785910.71 999
  116.9 1932.52 1
  126.0 624.26 1
  126.9 1094.30 1
  128.0 3929.49 2
  129.1 60300.38 34
  132.1 96852.54 54
  136.0 155.51 1
  141.1 112844.97 63
  143.1 2713.16 2
  144.1 1383.81 1
  145.1 11831.83 7
  152.0 761.76 1
  153.0 33288.75 19
  154.1 922.02 1
  155.1 147725.38 83
  157.0 445352.01 249
  158.1 183.28 1
  165.1 69768.07 39
  167.1 7045.12 4
  168.0 8047.12 5
  169.2 71.03 1
  171.0 5406.26 3
  174.1 319.75 1
  179.1 143.06 1
  181.0 3329.31 2
  182.1 3195.32 2
  183.1 1359069.96 760
  183.7 420.62 1
  185.1 7407.06 4
  186.3 135.90 1
  187.1 1062.54 1
  189.2 157.21 1
  192.1 791.99 1
  195.1 528.89 1
  199.1 12575.02 7
  200.1 20044.81 11
  201.1 9300.65 5
  207.2 485.42 1
  213.2 784.70 1
  218.1 111991.34 63
  224.2 431.26 1
  225.2 9958.63 6
  230.0 114.82 1
  242.2 45513.08 25
  245.1 187.22 1
  260.2 20416.63 11
  277.5 4143.29 2
  278.2 348.45 1
  278.9 307.63 1
  279.6 1356.26 1
  283.2 713.20 1
  287.5 1081.00 1
  293.1 1273.01 1
//