MassBank Record: MSBNK-Keio_Univ-KO001377
ACCESSION: MSBNK-Keio_Univ-KO001377
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 210
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-1900000000-8e2c336e4e2425cca486
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
39.900 44554.5 9
41.600 69307.0 14
42.000 336634.0 69
46.100 59406.0 12
51.400 19802.0 4
59.000 34653.5 7
64.300 163366.5 34
65.000 450495.5 93
66.100 366337.0 75
76.600 34653.5 7
78.400 143564.5 30
80.200 64356.5 13
81.300 54455.5 11
82.000 79208.0 16
89.000 34653.5 7
90.000 1064357.5 219
92.000 89109.0 18
93.000 99010.0 20
93.300 59406.0 12
101.900 103960.5 21
104.600 108911.0 22
106.200 301980.5 62
107.200 504951.0 104
109.000 297030.0 61
114.300 74257.5 15
114.500 29703.0 6
116.200 1386140.0 285
117.100 1376239.0 283
117.900 321782.5 66
121.100 49505.0 10
121.900 34653.5 7
122.300 34653.5 7
132.300 24752.5 5
133.200 84158.5 17
133.900 34653.5 7
137.000 633664.0 130
140.000 306931.0 63
140.800 1589110.5 327
142.000 99010.0 20
143.000 1019803.0 210
147.800 39604.0 8
149.300 148515.0 31
149.900 34653.5 7
156.300 14851.5 3
164.900 29703.0 6
166.100 4861391.0 999
167.200 3064359.5 630
168.100 405941.0 83
177.100 34653.5 7
180.300 24752.5 5
181.700 74257.5 15
182.400 212871.5 44
183.400 74257.5 15
192.500 39604.0 8
194.100 425743.0 87
208.200 153465.5 32
210.100 1301981.5 268
//