MassBank Record: MSBNK-Keio_Univ-KO002394
ACCESSION: MSBNK-Keio_Univ-KO002394
RECORD_TITLE: Amiloride; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 230
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0089-1790000000-9f966f1f1f39d074086a
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
60.000 1202971.5 81
60.900 34653.5 2
62.800 24752.5 2
68.700 59406.0 4
69.200 14851.5 1
74.100 49505.0 3
80.500 14851.5 1
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86.200 564357.0 38
86.800 24752.5 2
90.900 826733.5 56
94.800 24752.5 2
96.800 79208.0 5
98.900 54455.5 4
100.100 346535.0 23
105.300 94059.5 6
105.900 54455.5 4
107.200 34653.5 2
109.300 24752.5 2
111.300 54455.5 4
112.200 410891.5 28
112.900 74257.5 5
118.800 202970.5 14
120.900 34653.5 2
124.100 79208.0 5
138.900 44554.5 3
142.700 123762.5 8
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169.200 39604.0 3
169.900 188119.0 13
171.000 9396049.0 636
174.400 34653.5 2
177.300 49505.0 3
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188.200 500000.5 34
189.400 737624.5 50
192.500 212871.5 14
198.400 39604.0 3
213.200 1049506.0 71
230.200 14762391.0 999
//
system version 2.2.6-SNAPSHOT