ACCESSION: MSBNK-Keio_Univ-KO003395
RECORD_TITLE: Milrinone; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-00o1-9300000000-9b1eed78c20489183326
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  40.800 39604.0 186
  43.200 54455.5 256
  44.900 133663.5 627
  54.900 54455.5 256
  57.300 99010.0 465
  59.000 24752.5 116
  67.300 148515.0 697
  69.200 168317.0 790
  73.000 49505.0 232
  74.000 89109.0 418
  77.200 183168.5 860
  79.000 153465.5 720
  80.900 212871.5 999
  84.200 133663.5 627
  90.900 133663.5 627
  91.700 24752.5 116
  93.100 99010.0 465
  94.100 118812.0 558
  95.000 188119.0 883
  104.900 74257.5 348
  106.800 49505.0 232
  110.300 14851.5 70
  116.200 19802.0 93
  118.300 19802.0 93
  121.300 49505.0 232
  122.400 163366.5 767
  130.900 9901.0 46
  133.100 39604.0 186
  135.200 148515.0 697
  137.300 29703.0 139
  139.700 44554.5 209
  167.700 29703.0 139
  193.500 39604.0 186
//