ACCESSION: MSBNK-Keio_Univ-KO008835
RECORD_TITLE: Amiloride; LC-ESI-IT; MS3; m/z: 230/171; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A225
COMMENT: [MS2] KO008833

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$LINK: PUBCHEM 9039
CH$LINK: INCHIKEY XSDQTOBWRPYKKA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9043853

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.75/0.50

MS$FOCUSED_ION: PRECURSOR_M/Z 230/171
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-000i-0900000000-8f3aaddd905d255eeb9d
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  70.2 29.43 1
  82.1 15.53 1
  88.1 5.33 1
  91.2 9.14 1
  96.2 4.67 1
  97.1 73.38 2
  98.1 172.72 4
  99.2 7.62 1
  100.1 11.48 1
  105.9 36.00 1
  107.1 109.95 3
  107.9 35.33 1
  113.2 27.91 1
  114.1 30.58 1
  115.0 31.19 1
  116.0 714.28 18
  117.0 9.76 1
  118.0 12.05 1
  118.9 71.58 2
  125.1 1353.37 34
  126.0 159.34 4
  127.0 3.86 1
  133.0 104.58 3
  134.0 63.91 2
  143.0 84.43 2
  144.0 10.10 1
  148.9 17.29 1
  152.1 13.86 1
  157.2 7.62 1
  161.0 1687.61 43
  162.0 157.96 4
  162.9 5.00 1
  170.0 109.96 3
  171.0 764.86 19
  172.0 1624.94 41
  178.9 13.38 1
  187.0 18.95 1
  188.2 56.53 1
  189.0 39588.30 999
  190.0 1357.36 34
  191.0 455.31 11
  192.0 50.19 1
  193.3 89.58 2
  194.2 16.48 1
  195.2 48.43 1
  196.1 51.96 1
  197.4 47.72 1
  199.9 22.81 1
  202.2 7.76 1
  203.0 23.33 1
  216.0 61.86 2
  217.1 45.05 1
  225.2 14.76 1
  229.2 8.86 1
  260.2 4.90 1
  260.8 6.81 1
//