MassBank Record: MSBNK-Keio_Univ-KO002397
ACCESSION: MSBNK-Keio_Univ-KO002397
RECORD_TITLE: Amiloride; LC-ESI-QQ; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 230
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-02t9-8900000000-7f66a60319e15df262c2
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
43.000 113861.5 51
55.200 84158.5 38
60.100 1747526.5 787
62.000 153465.5 69
64.000 361386.5 163
69.200 69307.0 31
74.000 133663.5 60
85.700 34653.5 16
88.900 519802.5 234
91.100 267327.0 120
94.900 84158.5 38
100.900 351485.5 158
105.900 29703.0 13
108.200 564357.0 254
115.000 19802.0 9
116.200 2217824.0 999
143.000 361386.5 163
161.100 39604.0 18
//
system version 2.2.6-SNAPSHOT