MassBank Record: MSBNK-Keio_Univ-KO003393
ACCESSION: MSBNK-Keio_Univ-KO003393
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 212
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03dj-3910000000-21cb0ac7a539590cf3a5
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
45.200 39604.0 31
50.000 272277.5 215
57.100 29703.0 24
68.600 29703.0 24
69.200 217822.0 172
73.000 29703.0 24
73.900 321782.5 255
78.700 29703.0 24
81.300 425743.0 337
83.200 183168.5 145
85.300 59406.0 47
88.900 178218.0 141
89.200 148515.0 118
93.300 103960.5 82
95.100 618812.5 490
99.200 54455.5 43
101.700 29703.0 24
106.900 500000.5 396
109.100 272277.5 215
111.700 44554.5 35
112.100 113861.5 90
113.200 133663.5 106
121.200 821783.0 650
122.300 277228.0 219
129.900 69307.0 55
133.100 118812.0 94
135.200 356436.0 282
137.100 108911.0 86
139.200 663367.0 525
147.800 74257.5 59
149.300 89109.0 71
151.200 29703.0 24
152.300 74257.5 59
162.900 1262377.5 999
167.000 99010.0 78
177.100 722773.0 572
195.200 792080.0 627
212.100 881189.0 697
//