MassBank Record: HB002625

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Amiloride; ESI-QTOF; MS2; CE: 35eV; R=15000; [M+H]+

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

ACCESSION: HB002625
RECORD_TITLE: Amiloride; ESI-QTOF; MS2; CE: 35eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$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$SPLASH: splash10-00xu-0900000000-50b8e1fbc81e4d9b3a25
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  53.0155 1.600000023841858 2.0
  55.0313 1.2999999523162842 2.0
  57.0715 0.6000000238418579 1.0
  60.0574 141.1999969482422 203.0
  61.0416 0.4000000059604645 1.0
  61.9809 4.199999809265137 6.0
  63.9962 12.399999618530273 18.0
  66.0226 1.5 2.0
  69.0093 0.6000000238418579 1.0
  73.9801 1.7999999523162842 3.0
  80.025 0.800000011920929 1.0
  82.0403 0.5 1.0
  86.0352 4.599999904632568 7.0
  88.9903 13.5 19.0
  91.0059 2.5 4.0
  100.9899 17.899999618530273 26.0
  107.0348 2.5 4.0
  108.0427 52.400001525878906 75.0
  116.0006 468.79998779296875 674.0
  125.0454 2.0 3.0
  140.9958 1.399999976158142 2.0
  143.011 411.79998779296875 592.0
  145.0263 1.100000023841858 2.0
  161.0213 36.599998474121094 53.0
  170.0216 1.100000023841858 2.0
  171.0056 695.0 999.0
  188.0322 0.6000000238418579 1.0
  189.0161 4.5 6.0
  230.0552 6.099999904632568 9.0
//