ACCESSION: MSBNK-Keio_Univ-KO002393
RECORD_TITLE: Amiloride; LC-ESI-QQ; MS2; CE:10 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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 230
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0090000000-d84da076a3897e6fdb4a
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  50.000 49505.0 1
  67.900 138614.0 3
  82.900 39604.0 1
  85.900 54455.5 1
  91.100 831684.0 17
  99.000 64356.5 1
  99.900 257426.0 5
  104.900 59406.0 1
  105.800 39604.0 1
  112.100 222772.5 4
  114.900 14851.5 1
  124.300 39604.0 1
  125.000 24752.5 1
  131.400 39604.0 1
  132.300 14851.5 1
  139.300 39604.0 1
  152.700 54455.5 1
  153.500 39604.0 1
  157.100 39604.0 1
  165.400 29703.0 1
  165.800 138614.0 3
  170.200 1252476.5 25
  171.200 267327.0 5
  175.200 64356.5 1
  177.400 480198.5 10
  180.800 49505.0 1
  181.200 29703.0 1
  184.200 19802.0 1
  189.000 59406.0 1
  192.300 589109.5 12
  195.300 173267.5 3
  198.400 84158.5 2
  212.100 301980.5 6
  213.200 3618815.5 72
  230.100 50311931.5 999
//