ACCESSION: MSBNK-Keio_Univ-KO001378
RECORD_TITLE: Milrinone; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-014i-3900000000-047756d13498358fc54d
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  40.200 74257.5 20
  41.100 49505.0 13
  42.300 475248.0 128
  49.900 69307.0 19
  52.300 14851.5 4
  59.500 19802.0 5
  63.900 282178.5 76
  65.100 495050.0 133
  66.300 371287.5 100
  78.200 34653.5 9
  79.200 44554.5 12
  82.900 39604.0 11
  90.100 1232674.5 331
  91.900 89109.0 24
  92.300 133663.5 36
  93.400 74257.5 20
  105.400 44554.5 12
  106.800 84158.5 23
  108.000 44554.5 12
  109.100 108911.0 29
  110.100 19802.0 5
  114.400 133663.5 36
  115.100 74257.5 20
  116.100 589109.5 158
  117.200 836634.5 225
  117.600 143564.5 39
  130.900 9901.0 3
  136.900 108911.0 29
  139.200 118812.0 32
  140.000 227723.0 61
  141.200 886139.5 238
  143.200 99010.0 27
  149.000 39604.0 11
  152.900 19802.0 5
  164.200 59406.0 16
  166.300 3717825.5 999
  167.400 396040.0 106
  168.400 143564.5 39
  179.900 69307.0 19
  192.700 39604.0 11
  194.400 217822.0 59
  208.100 49505.0 13
//