ACCESSION: MSBNK-Keio_Univ-KO003394
RECORD_TITLE: Milrinone; 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 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 30 V

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

PK$SPLASH: splash10-08n9-7900000000-f774999fc6fb39238858
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  40.600 14851.5 22
  44.800 113861.5 171
  45.300 19802.0 30
  49.900 39604.0 60
  55.200 44554.5 67
  57.300 69307.0 104
  66.900 74257.5 112
  68.800 321782.5 485
  70.900 24752.5 37
  73.800 59406.0 89
  79.100 133663.5 201
  80.900 277228.0 417
  83.000 123762.5 186
  84.100 188119.0 283
  88.900 178218.0 268
  91.200 59406.0 89
  93.200 183168.5 276
  94.900 381188.5 574
  95.900 14851.5 22
  99.000 24752.5 37
  101.900 39604.0 60
  105.400 59406.0 89
  107.300 227723.0 343
  109.200 232673.5 350
  112.000 128713.0 194
  112.600 24752.5 37
  120.900 287129.0 432
  122.200 440594.5 664
  125.000 24752.5 37
  129.800 54455.5 82
  133.000 74257.5 112
  135.100 143564.5 216
  138.200 34653.5 52
  139.200 84158.5 127
  152.400 64356.5 97
  163.200 663367.0 999
  169.500 14851.5 22
  170.100 14851.5 22
  177.500 54455.5 82
  194.400 49505.0 75
  195.500 158416.0 239
  212.300 212871.5 321
//