ACCESSION: MSBNK-Keio_Univ-KO003396
RECORD_TITLE: Milrinone; 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 M037

CH$NAME: Milrinone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₉N₃O
CH$EXACT_MASS: 211.07456
CH$SMILES: N#CC(C(=O)2)=CC(=C(C)N2)c(c1)ccnc1
CH$IUPAC: InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)
CH$LINK: CAS 78415-72-2
CH$LINK: KEGG C07224
CH$LINK: NIKKAJI J23.655A
CH$LINK: PUBCHEM SID:9433
CH$LINK: INCHIKEY PZRHRDRVRGEVNW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5023324

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$FOCUSED_ION: PRECURSOR_M/Z 212
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004l-9100000000-c84b782dfa6c28c15ddc
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  41.300 54455.5 211
  43.000 44554.5 173
  45.000 44554.5 173
  55.200 49505.0 192
  56.100 34653.5 134
  67.100 64356.5 250
  69.100 39604.0 154
  77.000 257426.0 999
  78.700 24752.5 96
  79.300 49505.0 192
  81.200 84158.5 327
  90.900 84158.5 327
  93.000 34653.5 134
  94.200 29703.0 115
  103.800 14851.5 58
  105.000 49505.0 192
  117.000 24752.5 96
  119.000 14851.5 58
  121.700 29703.0 115
  152.300 29703.0 115
//