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$EXACT_MASS: 229.0479
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 2.5999999046325684 4.0
  55.0315 2.299999952316284 4.0
  56.0387 0.6000000238418579 1.0
  57.0714 0.5 1.0
  60.0574 115.69999694824219 185.0
  61.041 0.30000001192092896 1.0
  61.9809 8.0 13.0
  63.9963 21.5 34.0
  66.0225 2.200000047683716 4.0
  69.0092 0.6000000238418579 1.0
  73.98 4.199999809265137 7.0
  80.0248 1.2999999523162842 2.0
  81.0324 0.4000000059604645 1.0
  82.0404 0.699999988079071 1.0
  86.0351 2.700000047683716 4.0
  88.9903 24.100000381469727 39.0
  91.006 2.799999952316284 4.0
  100.9899 26.100000381469727 42.0
  107.0349 2.9000000953674316 5.0
  108.0427 73.69999694824219 118.0
  116.0005 623.5999755859375 999.0
  125.045 1.7999999523162842 3.0
  140.9954 1.100000023841858 2.0
  143.0109 346.3999938964844 555.0
  145.0267 0.6000000238418579 1.0
  161.0212 29.5 47.0
  170.0213 0.6000000238418579 1.0
  171.0055 319.70001220703125 512.0
  189.0161 2.0999999046325684 3.0
  230.0552 0.6000000238418579 1.0
//