MassBank Record: MSBNK-Keio_Univ-KO002816
ACCESSION: MSBNK-Keio_Univ-KO002816
RECORD_TITLE: Dobutamine; LC-ESI-QQ; MS2; CE:10 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 D185
CH$NAME: Dobutamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H23NO3
CH$EXACT_MASS: 301.16779
CH$SMILES: CC(NCCc(c2)cc(O)c(O)c2)CCc(c1)ccc(O)c1
CH$IUPAC: InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3
CH$LINK: CAS
34368-04-2
CH$LINK: KEGG
C06967
CH$LINK: NIKKAJI
J244.475E
CH$LINK: PUBCHEM
SID:9181
CH$LINK: INCHIKEY
JRWZLRBJNMZMFE-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3022958
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 302
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0009000000-72fe7c46458e5a5d842b
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
68.000 123762.5 3
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84.900 99010.0 3
86.200 217822.0 6
103.800 39604.0 1
113.400 34653.5 1
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137.000 44554.5 1
141.000 64356.5 2
153.700 242574.5 6
155.000 19802.0 1
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164.400 14851.5 1
168.200 69307.0 2
181.300 44554.5 1
187.400 39604.0 1
192.500 24752.5 1
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205.000 29703.0 1
206.100 19802.0 1
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220.200 19802.0 1
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236.400 44554.5 1
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241.200 39604.0 1
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249.000 29703.0 1
252.300 19802.0 1
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259.200 14851.5 1
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270.100 59406.0 2
285.600 2871290.0 76
302.600 37797067.5 999
//
system version 2.2.6-SNAPSHOT