MassBank Record: HB002627

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Amiloride; ESI-QTOF; MS2; CE: 45eV; R=15000; [M+H]+

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

ACCESSION: HB002627
RECORD_TITLE: Amiloride; ESI-QTOF; MS2; CE: 45eV; R=15000; [M+H]+
DATE: 2020.02.20
AUTHORS: Herbert Oberacher, Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria
LICENSE: CC0
COPYRIGHT: Copyright (c) 2020 by Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria
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: 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$INSTRUMENT: TripleTOF 5600+SCIEX
AC$INSTRUMENT_TYPE: 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 15000
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50
AC$CHROMATOGRAPHY: FLOW_RATE 20 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

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

PK$SPLASH: splash10-014i-1900000000-52cd5ff070fa921c8f88
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  53.0157 4.599999904632568 8.0
  54.0226 0.30000001192092896 1.0
  55.031 3.700000047683716 6.0
  56.0388 0.8999999761581421 2.0
  60.0573 91.5999984741211 151.0
  61.9807 14.300000190734863 24.0
  63.9962 32.400001525878906 54.0
  66.0226 4.400000095367432 7.0
  69.0095 0.699999988079071 1.0
  73.98 6.900000095367432 11.0
  80.0249 2.0 3.0
  81.0325 0.800000011920929 1.0
  82.0404 0.699999988079071 1.0
  86.0352 1.399999976158142 2.0
  88.9904 35.5 59.0
  91.0058 2.799999952316284 5.0
  100.9898 38.400001525878906 63.0
  107.0348 3.0999999046325684 5.0
  108.0427 80.5999984741211 133.0
  116.0005 604.4000244140625 999.0
  125.0453 0.8999999761581421 1.0
  140.9958 1.0 2.0
  143.0108 201.10000610351562 332.0
  145.0263 0.4000000059604645 1.0
  161.0212 17.399999618530273 29.0
  170.0205 0.30000001192092896 1.0
  171.0054 112.80000305175781 186.0
  189.016 0.8999999761581421 2.0
//