MassBank Record: MSBNK-Keio_Univ-KO002395
ACCESSION: MSBNK-Keio_Univ-KO002395
RECORD_TITLE: Amiloride; LC-ESI-QQ; MS2; CE:30 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 A225
CH$NAME: Amiloride
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H8ClN7O
CH$EXACT_MASS: 229.04789
CH$SMILES: NC(=N)NC(=O)c(n1)c(N)nc(N)c(Cl)1
CH$IUPAC: InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
CH$LINK: CAS
2609-46-3
CH$LINK: KEGG
C06821
CH$LINK: NIKKAJI
J9.514A
CH$LINK: PUBCHEM
SID:9039
CH$LINK: INCHIKEY
XSDQTOBWRPYKKA-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9043853
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 230
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-3900000000-9e3a3741c916f113d456
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
42.900 44554.5 5
60.100 4257430.0 439
61.100 24752.5 3
69.000 148515.0 15
74.100 34653.5 4
83.100 183168.5 19
86.000 311881.5 32
87.300 29703.0 3
91.400 702971.0 72
92.800 24752.5 3
94.300 19802.0 2
94.900 49505.0 5
97.900 39604.0 4
98.700 54455.5 6
100.300 287129.0 30
101.200 54455.5 6
105.900 54455.5 6
107.300 34653.5 4
111.100 19802.0 2
112.100 415842.0 43
116.200 1044555.5 108
119.100 128713.0 13
124.200 133663.5 14
124.700 118812.0 12
137.900 19802.0 2
138.800 14851.5 2
143.200 2123764.5 219
144.500 14851.5 2
149.200 34653.5 4
153.500 24752.5 3
157.200 24752.5 3
159.800 19802.0 2
161.200 782179.0 81
165.800 49505.0 5
171.000 9688128.5 999
188.000 19802.0 2
189.100 767327.5 79
196.200 54455.5 6
198.400 49505.0 5
213.500 44554.5 5
230.100 287129.0 30
//
system version 2.2.6-SNAPSHOT