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MassBank Record: KO001375

Milrinone; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO001375
RECORD_TITLE: Milrinone; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-03di-0190000000-6ae34a9fd604b709bcc9
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  44.200 14851.5 1
  59.000 39604.0 1
  82.100 14851.5 1
  90.300 39604.0 1
  99.600 29703.0 1
  105.100 405941.0 11
  105.800 782179.0 20
  109.100 118812.0 3
  110.000 247525.0 6
  117.900 29703.0 1
  120.200 19802.0 1
  121.800 29703.0 1
  128.100 242574.5 6
  133.100 118812.0 3
  133.900 732674.0 19
  136.700 1490100.5 39
  141.100 29703.0 1
  142.800 99010.0 3
  149.300 193069.5 5
  150.100 475248.0 12
  165.800 113861.5 3
  167.200 202970.5 5
  177.100 564357.0 15
  178.200 1861388.0 48
  193.900 19802.0 1
  210.100 38618850.5 999
//

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