MassBank Record: MSBNK-Keio_Univ-KO009171
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
//