MassBank Record: MSBNK-Keio_Univ-KO003395
ACCESSION: MSBNK-Keio_Univ-KO003395
RECORD_TITLE: Milrinone; LC-ESI-QQ; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 212
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00o1-9300000000-9b1eed78c20489183326
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
40.800 39604.0 186
43.200 54455.5 256
44.900 133663.5 627
54.900 54455.5 256
57.300 99010.0 465
59.000 24752.5 116
67.300 148515.0 697
69.200 168317.0 790
73.000 49505.0 232
74.000 89109.0 418
77.200 183168.5 860
79.000 153465.5 720
80.900 212871.5 999
84.200 133663.5 627
90.900 133663.5 627
91.700 24752.5 116
93.100 99010.0 465
94.100 118812.0 558
95.000 188119.0 883
104.900 74257.5 348
106.800 49505.0 232
110.300 14851.5 70
116.200 19802.0 93
118.300 19802.0 93
121.300 49505.0 232
122.400 163366.5 767
130.900 9901.0 46
133.100 39604.0 186
135.200 148515.0 697
137.300 29703.0 139
139.700 44554.5 209
167.700 29703.0 139
193.500 39604.0 186
//