MassBank Record: HB002629

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Amiloride; ESI-QTOF; MS2; CE: 50eV; R=15000; [M+H]+

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

ACCESSION: HB002629
RECORD_TITLE: Amiloride; ESI-QTOF; MS2; CE: 50eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$SPLASH: splash10-014i-2900000000-38f37fc872e519fbae78
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  53.0157 7.199999809265137 15.0
  54.0235 0.4000000059604645 1.0
  55.0311 4.900000095367432 10.0
  56.0389 1.600000023841858 3.0
  60.0573 68.80000305175781 146.0
  61.9807 19.200000762939453 41.0
  63.9963 39.599998474121094 84.0
  66.0225 8.300000190734863 18.0
  69.0091 0.8999999761581421 2.0
  73.98 12.600000381469727 27.0
  80.0249 2.0999999046325684 4.0
  81.0327 0.800000011920929 2.0
  82.0406 0.699999988079071 2.0
  86.0355 1.0 2.0
  88.9904 43.900001525878906 93.0
  91.0058 2.299999952316284 5.0
  100.99 42.29999923706055 90.0
  107.0349 2.700000047683716 6.0
  108.0427 74.69999694824219 158.0
  116.0006 471.0 999.0
  125.0443 0.5 1.0
  140.9954 0.800000011920929 2.0
  143.0109 95.5 203.0
  161.0212 7.900000095367432 17.0
  171.0056 33.900001525878906 72.0
//