ACCESSION: MSBNK-Keio_Univ-KO002817
RECORD_TITLE: Dobutamine; 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 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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 302
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0409000000-f41b2ba5a7a16faab22e
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
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  71.200 752476.0 43
  81.300 19802.0 1
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  109.500 9901.0 1
  119.200 108911.0 6
  119.800 14851.5 1
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  128.900 24752.5 1
  137.000 3118815.0 179
  140.900 69307.0 4
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  149.100 262376.5 15
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  154.100 707921.5 41
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  165.300 19802.0 1
  166.200 1059407.0 61
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  302.700 17435661.0 999
//