MassBank Record: KO003394

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Milrinone; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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: COMPTOX DTXSID5023324
CH$LINK: INCHIKEY PZRHRDRVRGEVNW-UHFFFAOYSA-N
CH$LINK: KEGG C07224
CH$LINK: NIKKAJI J23.655A
CH$LINK: PUBCHEM SID:9433

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.
  40.6 14851.5 22.0
  44.8 113862.0 171.0
  45.3 19802.0 30.0
  49.9 39604.0 60.0
  55.2 44554.5 67.0
  57.3 69307.0 104.0
  66.9 74257.5 112.0
  68.8 321782.0 485.0
  70.9 24752.5 37.0
  73.8 59406.0 89.0
  79.1 133664.0 201.0
  80.9 277228.0 417.0
  83.0 123762.0 186.0
  84.1 188119.0 283.0
  88.9 178218.0 268.0
  91.2 59406.0 89.0
  93.2 183168.0 276.0
  94.9 381188.0 574.0
  95.9 14851.5 22.0
  99.0 24752.5 37.0
  101.9 39604.0 60.0
  105.4 59406.0 89.0
  107.3 227723.0 343.0
  109.2 232674.0 350.0
  112.0 128713.0 194.0
  112.6 24752.5 37.0
  120.9 287129.0 432.0
  122.2 440594.0 664.0
  125.0 24752.5 37.0
  129.8 54455.5 82.0
  133.0 74257.5 112.0
  135.1 143564.0 216.0
  138.2 34653.5 52.0
  139.2 84158.5 127.0
  152.4 64356.5 97.0
  163.2 663367.0 999.0
  169.5 14851.5 22.0
  170.1 14851.5 22.0
  177.5 54455.5 82.0
  194.4 49505.0 75.0
  195.5 158416.0 239.0
  212.3 212872.0 321.0
//