ACCESSION: MSBNK-Keio_Univ-KO002820
RECORD_TITLE: Dobutamine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0a4l-4900000000-8656459c9b16b99f096c
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  43.200 54455.5 11
  57.300 153465.5 30
  58.200 113861.5 22
  68.800 29703.0 6
  70.900 143564.5 28
  76.900 128713.0 25
  79.000 99010.0 19
  80.800 108911.0 21
  90.900 2841587.0 554
  95.000 44554.5 9
  107.100 5128718.0 999
  109.400 118812.0 23
  119.300 1227724.0 239
  137.400 960397.0 187
//