ACCESSION: MSBNK-Keio_Univ-KO001376
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 210
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-0970000000-c1a7f68e4f0eb27d6881
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  42.200 89109.0 6
  45.900 44554.5 3
  58.900 39604.0 2
  65.300 143564.5 9
  66.000 153465.5 10
  73.200 24752.5 2
  77.000 44554.5 3
  77.700 108911.0 7
  81.300 29703.0 2
  82.100 19802.0 1
  89.000 99010.0 6
  90.300 138614.0 9
  90.900 99010.0 6
  92.700 54455.5 3
  93.300 64356.5 4
  94.500 19802.0 1
  101.600 34653.5 2
  103.700 29703.0 2
  105.000 465347.0 29
  105.800 1054456.5 66
  107.200 762377.0 48
  108.000 44554.5 3
  109.300 207921.0 13
  110.300 143564.5 9
  115.700 207921.0 13
  116.900 707921.5 44
  117.900 381188.5 24
  121.100 103960.5 7
  121.400 103960.5 7
  128.100 34653.5 2
  132.900 99010.0 6
  133.900 396040.0 25
  137.200 1490100.5 93
  140.200 59406.0 4
  141.000 1128714.0 71
  143.100 2747527.5 172
  144.100 14851.5 1
  148.200 64356.5 4
  149.400 460396.5 29
  150.100 410891.5 26
  159.300 108911.0 7
  166.300 1727724.5 108
  167.200 4301984.5 270
  168.200 891090.0 56
  177.100 84158.5 5
  178.400 118812.0 7
  181.800 217822.0 14
  183.000 267327.0 17
  192.100 29703.0 2
  194.200 524753.0 33
  207.800 118812.0 7
  208.500 54455.5 3
  210.100 15925758.5 999
//