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
//