MassBank Record: HB002626

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Amiloride; ESI-QTOF; MS2; CE: 40eV; R=15000; [M+H]+

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

ACCESSION: HB002626
RECORD_TITLE: Amiloride; ESI-QTOF; MS2; CE: 40eV; 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$EXACT_MASS: 229.047899999999998499333742074668407440185546875
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$SPLASH: splash10-01bc-1900000000-b35726ad2e6756e2c419
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  53.0156 2.6 4
  55.0315 2.3 4
  56.0387 0.6 1
  57.0714 0.5 1
  60.0574 115.7 185
  61.041 0.3 1
  61.9809 8 13
  63.9963 21.5 34
  66.0225 2.2 4
  69.0092 0.6 1
  73.98 4.2 7
  80.0248 1.3 2
  81.0324 0.4 1
  82.0404 0.7 1
  86.0351 2.7 4
  88.9903 24.1 39
  91.006 2.8 4
  100.9899 26.1 42
  107.0349 2.9 5
  108.0427 73.7 118
  116.0005 623.6 999
  125.045 1.8 3
  140.9954 1.1 2
  143.0109 346.4 555
  145.0267 0.6 1
  161.0212 29.5 47
  170.0213 0.6 1
  171.0055 319.7 512
  189.0161 2.1 3
  230.0552 0.6 1
//