MassBank Record: MSBNK-Keio_Univ-KO003396
ACCESSION: MSBNK-Keio_Univ-KO003396
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 212
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004l-9100000000-c84b782dfa6c28c15ddc
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
41.300 54455.5 211
43.000 44554.5 173
45.000 44554.5 173
55.200 49505.0 192
56.100 34653.5 134
67.100 64356.5 250
69.100 39604.0 154
77.000 257426.0 999
78.700 24752.5 96
79.300 49505.0 192
81.200 84158.5 327
90.900 84158.5 327
93.000 34653.5 134
94.200 29703.0 115
103.800 14851.5 58
105.000 49505.0 192
117.000 24752.5 96
119.000 14851.5 58
121.700 29703.0 115
152.300 29703.0 115
//