ACCESSION: MSBNK-Keio_Univ-KO003393
RECORD_TITLE: Milrinone; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-03dj-3910000000-21cb0ac7a539590cf3a5
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  45.200 39604.0 31
  50.000 272277.5 215
  57.100 29703.0 24
  68.600 29703.0 24
  69.200 217822.0 172
  73.000 29703.0 24
  73.900 321782.5 255
  78.700 29703.0 24
  81.300 425743.0 337
  83.200 183168.5 145
  85.300 59406.0 47
  88.900 178218.0 141
  89.200 148515.0 118
  93.300 103960.5 82
  95.100 618812.5 490
  99.200 54455.5 43
  101.700 29703.0 24
  106.900 500000.5 396
  109.100 272277.5 215
  111.700 44554.5 35
  112.100 113861.5 90
  113.200 133663.5 106
  121.200 821783.0 650
  122.300 277228.0 219
  129.900 69307.0 55
  133.100 118812.0 94
  135.200 356436.0 282
  137.100 108911.0 86
  139.200 663367.0 525
  147.800 74257.5 59
  149.300 89109.0 71
  151.200 29703.0 24
  152.300 74257.5 59
  162.900 1262377.5 999
  167.000 99010.0 78
  177.100 722773.0 572
  195.200 792080.0 627
  212.100 881189.0 697
//