ACCESSION: MSBNK-Keio_Univ-KO008833
RECORD_TITLE: Amiloride; LC-ESI-IT; MS2; m/z: 230; [M+H]+
DATE: 2011.05.10 (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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.75

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

PK$SPLASH: splash10-00dr-1910000000-f028ae70e2d968afae25
PK$ANNOTATION: m/z struct. num formula mass
  86.1 1 1 C2H4N3O 86.03544
  145.0 1 1 C4H6ClN4 145.0281
  171.0 1 1 C5H4ClN4O 171.00736
  188.0 1 1 C5H7ClN5O 188.03391
  213.0 0 1 C6H6ClN6O 213.02916
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  67.3 42.59 1
  69.1 1671.95 7
  70.2 114.77 1
  71.1 137.63 1
  80.1 17.03 1
  86.1 59159.56 254
  88.2 17.05 1
  95.1 116.33 1
  97.0 10.03 1
  98.0 290.82 1
  99.2 16.98 1
  100.0 20.20 1
  101.0 11.44 1
  105.0 74.18 1
  106.1 100.25 1
  107.0 56.05 1
  109.1 31.98 1
  112.0 87.72 1
  113.1 113.50 1
  114.3 17.68 1
  116.0 1185.08 5
  118.1 11.46 1
  118.9 66.37 1
  125.0 734.33 3
  126.0 188.60 1
  127.1 9.85 1
  130.1 36.49 1
  131.1 44.64 1
  133.1 11.73 1
  134.0 29.08 1
  134.9 137.65 1
  135.7 381.97 2
  143.1 193.40 1
  144.0 75.13 1
  145.0 7125.54 31
  149.1 13.25 1
  153.2 23.44 1
  161.0 2019.56 9
  161.9 53.25 1
  169.1 38.64 1
  170.0 3503.33 15
  171.0 232619.35 999
  172.0 248.46 1
  182.6 34.17 1
  183.2 33.71 1
  184.2 212.87 1
  185.0 28.78 1
  187.0 12.00 1
  188.0 46039.93 198
  189.0 121796.47 523
  190.1 684.75 3
  191.0 880.22 4
  191.7 36.13 1
  192.4 542.79 2
  193.4 334.63 1
  194.4 302.47 1
  196.0 1809.65 8
  196.6 19.73 1
  197.5 491.53 2
  198.2 90.85 1
  199.3 115.05 1
  201.0 35.10 1
  202.9 93.81 1
  209.6 16.83 1
  211.0 53.20 1
  212.2 1808.49 8
  213.0 79020.98 339
  213.9 239.82 1
  214.9 25.25 1
  215.9 39.54 1
  217.0 70.30 1
  218.4 39.34 1
  222.5 17.29 1
  223.3 13.83 1
  230.0 2334.76 10
  231.1 148.08 1
  245.2 40.71 1
  259.6 43.30 1
  260.7 27.47 1
//