MassBank Record: MSBNK-Keio_Univ-KO003928
ACCESSION: MSBNK-Keio_Univ-KO003928
RECORD_TITLE: Propranolol; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, 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$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 260
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-0290000000-53507ada5020c820cd0f
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
56.400 103960.5 1
57.000 44554.5 1
57.900 173267.5 2
60.000 39604.0 1
71.800 1257427.0 13
73.900 1321783.5 13
80.700 24752.5 1
84.100 54455.5 1
85.300 64356.5 1
86.200 1826734.5 19
89.900 74257.5 1
90.300 173267.5 2
95.300 24752.5 1
96.400 24752.5 1
98.100 5039609.0 51
100.400 138614.0 1
102.200 54455.5 1
102.900 24752.5 1
105.400 9901.0 1
113.000 39604.0 1
116.200 13341597.5 136
117.000 49505.0 1
127.000 39604.0 1
129.400 400990.5 4
132.100 693070.0 7
139.900 118812.0 1
140.900 574258.0 6
142.800 44554.5 1
145.000 168317.0 2
153.100 99010.0 1
155.100 589109.5 6
157.100 3811885.0 39
165.300 252475.5 3
167.900 79208.0 1
168.500 14851.5 1
170.100 158416.0 2
171.200 84158.5 1
172.200 44554.5 1
182.400 49505.0 1
183.100 8574266.0 87
190.300 59406.0 1
197.300 29703.0 1
199.500 59406.0 1
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211.400 29703.0 1
218.500 2935646.5 30
223.900 49505.0 1
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260.400 98079306.0 999
//