MassBank Record: MSBNK-Keio_Univ-KO002396
ACCESSION: MSBNK-Keio_Univ-KO002396
RECORD_TITLE: Amiloride; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 230
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-02tc-5900000000-f32cb47ea7e98516befc
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
43.000 89109.0 18
55.000 74257.5 15
57.400 69307.0 14
60.100 3985152.5 788
64.100 183168.5 36
69.100 89109.0 18
71.000 29703.0 6
79.300 39604.0 8
81.000 34653.5 7
82.800 54455.5 11
83.100 54455.5 11
86.000 84158.5 17
88.900 331683.5 66
90.900 787129.5 156
94.900 79208.0 16
97.000 29703.0 6
99.000 39604.0 8
99.800 232673.5 46
100.900 341584.5 68
105.700 54455.5 11
107.100 84158.5 17
108.200 603961.0 119
112.300 113861.5 23
114.300 19802.0 4
116.200 5054460.5 999
124.300 49505.0 10
124.900 74257.5 15
126.200 14851.5 3
142.900 2450497.5 484
148.900 19802.0 4
161.200 717822.5 142
170.500 34653.5 7
171.100 1455447.0 288
189.100 89109.0 18
//
system version 2.2.6-SNAPSHOT