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
  83.200 148515.0 10
  85.000 49505.0 3
  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
  151.800 79208.0 5
  152.800 59406.0 4
  154.300 19802.0 1
  155.000 14851.5 1
  157.100 74257.5 5
  160.200 64356.5 4
  161.100 49505.0 3
  165.900 79208.0 5
  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
  185.500 49505.0 3
  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
//