ACCESSION: MSBNK-Keio_Univ-KO009062
RECORD_TITLE: Milrinone; LC-ESI-IT; MS2; m/z: 212; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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$LINK: PUBCHEM 9433
CH$LINK: INCHIKEY PZRHRDRVRGEVNW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5023324

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.90

MS$FOCUSED_ION: PRECURSOR_M/Z 212
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-001i-0900000000-969f8d74389284d0c167
PK$ANNOTATION: m/z struct. num formula mass
  184.1 1 1 C11H10N3 184.08747
PK$NUM_PEAK: 146
PK$PEAK: m/z int. rel.int.
  63.1 3.00 1
  71.2 13.06 4
  74.2 47.12 13
  75.1 4.06 1
  77.1 2.38 1
  80.1 18.87 5
  81.1 5.00 1
  83.3 4.31 1
  84.3 4.38 1
  85.2 5.50 2
  86.1 4.44 1
  88.2 83.74 23
  90.1 10.81 3
  91.0 2.06 1
  93.2 1.37 1
  95.1 7.19 2
  97.1 8.69 2
  98.0 3.00 1
  99.0 3.31 1
  100.1 10.00 3
  102.2 5.81 2
  103.0 4.69 1
  104.1 4.94 1
  105.1 24.06 7
  106.1 3.50 1
  107.1 7.81 2
  107.9 16.06 4
  108.9 4.44 1
  110.3 2.06 1
  111.1 13.37 4
  113.1 67.24 18
  114.1 199.11 54
  115.0 8.31 2
  116.1 53.19 15
  117.1 55.43 15
  118.2 20.94 6
  119.1 11.19 3
  120.1 7.13 2
  121.1 9.62 3
  124.0 9.43 3
  125.1 29.00 8
  127.2 0.69 1
  129.0 10.69 3
  130.0 102.36 28
  131.1 181.55 50
  132.1 459.72 126
  133.1 79.12 22
  134.1 15.25 4
  135.0 15.37 4
  136.0 3.75 1
  137.0 30.81 8
  138.0 30.00 8
  139.0 2.12 1
  140.1 138.99 38
  141.0 45.06 12
  142.1 58.06 16
  143.1 135.24 37
  144.1 26.31 7
  145.0 27.56 8
  147.1 0.81 1
  148.1 4.62 1
  149.0 130.18 36
  150.0 21.00 6
  151.1 16.87 5
  152.1 12.62 3
  153.1 6.69 2
  154.9 2.50 1
  156.2 8.12 2
  157.0 293.73 80
  158.0 97.56 27
  159.1 48.68 13
  160.3 3.13 1
  161.2 4.37 1
  162.1 4.00 1
  163.2 14.87 4
  164.1 10.87 3
  165.1 2.44 1
  166.0 22.94 6
  167.1 571.59 156
  168.1 74.62 20
  169.0 115.68 32
  171.0 102.61 28
  172.1 30.75 8
  173.2 2.87 1
  174.1 21.37 6
  175.0 34.25 9
  175.9 2.94 1
  177.2 24.25 7
  178.0 2.37 1
  178.9 6.13 2
  180.1 31.69 9
  181.1 23.31 6
  182.1 18.93 5
  183.0 54.44 15
  184.1 3654.20 999
  185.1 612.89 168
  186.1 52.18 14
  187.1 236.54 65
  188.2 9.94 3
  189.0 10.37 3
  190.2 5.81 2
  192.1 17.69 5
  193.1 211.98 58
  194.1 1589.70 435
  195.1 344.16 94
  196.1 29.56 8
  197.0 11.81 3
  198.1 2.00 1
  199.1 17.00 5
  201.1 4.56 1
  202.1 5.87 2
  203.3 10.88 3
  204.1 7.25 2
  212.1 174.11 48
  213.1 261.24 71
  214.1 24.38 7
  215.0 9.12 2
  216.2 1.69 1
  217.0 2.25 1
  220.1 19.37 5
  221.1 17.06 5
  222.2 1.37 1
  223.1 13.25 4
  225.2 44.25 12
  226.3 4.69 1
  227.1 116.68 32
  228.0 8.94 2
  229.1 100.99 28
  230.0 7.81 2
  231.2 15.69 4
  232.4 16.94 5
  234.1 33.81 9
  235.0 6.75 2
  236.0 5.87 2
  239.3 9.12 2
  241.1 5.56 2
  243.6 8.00 2
  245.1 26.56 7
  246.2 1.44 1
  247.2 1.69 1
  248.2 11.25 3
  252.3 3.06 1
  255.2 1.63 1
  256.2 4.62 1
  257.3 5.37 1
  259.4 7.37 2
//