ACCESSION: MSBNK-Keio_Univ-KO003392
RECORD_TITLE: Milrinone; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-01ta-1910000000-c2df049a2cac6a6ad313
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  50.100 143564.5 25
  68.000 514852.0 88
  73.500 64356.5 11
  73.900 321782.5 55
  80.800 193069.5 33
  82.800 29703.0 5
  85.100 29703.0 5
  86.300 79208.0 14
  92.600 14851.5 3
  95.000 430693.5 74
  96.900 24752.5 4
  98.800 69307.0 12
  107.300 123762.5 21
  109.200 84158.5 14
  111.900 207921.0 36
  113.000 287129.0 49
  121.100 301980.5 52
  133.800 59406.0 10
  135.200 143564.5 25
  137.400 89109.0 15
  139.200 1539605.5 264
  148.000 351485.5 60
  148.800 34653.5 6
  152.200 178218.0 31
  155.800 24752.5 4
  158.900 9901.0 2
  163.300 821783.0 141
  167.000 94059.5 16
  176.000 64356.5 11
  177.400 5821788.0 999
  180.400 202970.5 35
  194.100 84158.5 14
  195.200 4841589.0 831
  212.200 2841587.0 488
//