MassBank Record: HB002476

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Amiloride; LC-ESI-QTOF; MS2; CE: 45 eV; R=3600; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: HB002476
RECORD_TITLE: Amiloride; LC-ESI-QTOF; MS2; CE: 45 eV; R=3600; [M+H]+
DATE: 2020.02.20
AUTHORS: Noelia Caballero-Casero, Adrian Covaci, Toxicological Center, University of Antwerp, Wilrijk, Belgium
LICENSE: CC0
COPYRIGHT: Copyright (c) by Toxicological Center, University of Antwerp, Wilrijk, Belgium
PUBLICATION: Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin E L, Schulze T, Krauss M, Covaci A, Caballero-Casero N, Rosseau K, Damont A, Fenaille F, Lamoree M, Schymanski E, A European proposal for quality control and quality assurance of tandem mass spectral libraries, Environmental Sciences Europe, https://doi.org/10.1186/s12302-020-00314-9
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Flow Injection
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Amiloride
CH$NAME: 3,5-Diamino-N-carbamimidoyl-6-chloropyrazine-2-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H8ClN7O
CH$EXACT_MASS: 229.0479
CH$SMILES: NC(=N)NC(=O)C1=NC(Cl)=C(N)N=C1N
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$LINK: COMPTOX DTXSID9043853
CH$LINK: INCHIKEY XSDQTOBWRPYKKA-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:16231

AC$INSTRUMENT: 6537 QTOF Agilent
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 3600
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 230.0552
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03xr-9200000000-42c52f931f0236a29661
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  53.0139 21628.30078125 604.0
  54.0227 194.5 5.0
  55.0307 7883.7998046875 220.0
  56.0362 2370.800048828125 66.0
  60.0561 31833.0 889.0
  60.9271 504.5 14.0
  61.0413 645.9000244140625 18.0
  61.9794 18016.30078125 503.0
  63.9956 30692.69921875 857.0
  65.0104 210.89999389648438 6.0
  66.0212 26099.400390625 729.0
  66.924 514.9000244140625 14.0
  68.0231 1072.0999755859375 30.0
  69.0067 1675.5999755859375 47.0
  73.979 19882.0 555.0
  74.9892 601.0 17.0
  75.9914 406.79998779296875 11.0
  80.025 585.0 16.0
  81.0318 1954.9000244140625 55.0
  82.0423 460.20001220703125 13.0
  88.9895 25331.0 708.0
  89.9923 269.3999938964844 8.0
  91.0108 67.19999694824219 2.0
  100.9908 10655.0 298.0
  101.0562 761.5 21.0
  102.9869 533.7000122070312 15.0
  108.0423 10583.599609375 296.0
  109.0405 347.1000061035156 10.0
  115.9998 35766.6015625 999.0
  117.0048 1016.7999877929688 28.0
  141.9939 632.4000244140625 18.0
  143.0114 2289.800048828125 64.0
  171.0072 652.0999755859375 18.0
//