ACCESSION: MSBNK-Keio_Univ-KO002819
RECORD_TITLE: Dobutamine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0a4r-1900000000-3760790cd7d468deb65b
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  57.200 425743.0 43
  58.300 198020.0 20
  68.900 49505.0 5
  71.100 400990.5 40
  72.200 14851.5 1
  77.100 24752.5 2
  79.000 44554.5 4
  81.000 148515.0 15
  83.200 49505.0 5
  85.000 59406.0 6
  86.000 54455.5 5
  91.300 2079210.0 208
  95.400 39604.0 4
  103.200 19802.0 2
  107.000 9980208.0 999
  109.400 227723.0 23
  119.000 1896041.5 190
  137.300 5544560.0 555
  145.200 39604.0 4
  197.500 19802.0 2
  211.100 9901.0 1
//