ACCESSION: MSBNK-Keio_Univ-KO002818
RECORD_TITLE: Dobutamine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-052r-0900000000-5a6988f6f954cc4d5970
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  43.100 49505.0 4
  49.700 19802.0 2
  57.300 450495.5 35
  58.100 128713.0 10
  69.100 54455.5 4
  71.000 757426.5 58
  80.800 44554.5 3
  83.100 29703.0 2
  85.300 252475.5 19
  88.700 19802.0 2
  90.800 495050.0 38
  95.100 39604.0 3
  97.200 19802.0 2
  98.800 34653.5 3
  102.900 39604.0 3
  107.300 9341593.5 716
  109.200 123762.5 9
  111.100 34653.5 3
  117.800 29703.0 2
  119.100 747525.5 57
  123.400 74257.5 6
  123.700 29703.0 2
  137.200 13029716.0 999
  139.000 9901.0 1
  145.200 19802.0 2
  149.000 257426.0 20
  154.200 445545.0 34
  159.200 84158.5 6
  166.500 910892.0 70
  175.000 24752.5 2
  177.800 24752.5 2
  181.800 29703.0 2
  198.600 19802.0 2
  220.400 24752.5 2
  235.800 44554.5 3
  302.800 851486.0 65
//