MassBank Record: HB002027

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Amiloride; LC-ESI-QFT; MS2; CE: 40%; R=17500; [M+H]+

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

ACCESSION: HB002027
RECORD_TITLE: Amiloride; LC-ESI-QFT; MS2; CE: 40%; R=17500; [M+H]+
DATE: 2020.02.20
AUTHORS: Jean-Philippe Antignac, Yann Guitoon, LABERCA, Oniris, INRAE, UMR 1329, 44307, Nantes, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2020 by LABERCA, Oniris, INRAE, UMR 1329, 44307, Nantes, France
PUBLICATION: Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin EL, 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$INSTRUMENT: Q Exactive Thermo Fisher Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40% (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD 1.9 um 2.1 x 100 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 2.4 min, 75/25 at 4.5 min, 30/70 at 11 min, 0/100 at 14 min, 0/100 at 16.5 min, 95/5 at 19 min, 95/5 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% acetic acid

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

PK$SPLASH: splash10-03ki-4900000000-5a3ca357908b19e5aca8
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  60.0565 8.18838E7 998.0
  61.0405 440939.0 5.0
  63.9958 203371.0 2.0
  86.0356 3214830.0 39.0
  88.9909 140064.0 2.0
  100.991 404037.0 5.0
  108.0436 487107.0 6.0
  116.0013 5573030.0 68.0
  125.0461 167946.0 2.0
  143.0119 750096.0 9.0
  145.0277 230515.0 3.0
  161.0226 1.71523E7 209.0
  170.0229 189841.0 2.0
  171.0069 5.66975E7 691.0
  188.0336 729185.0 9.0
  189.0175 8.20046E7 999.0
  213.0286 892374.0 11.0
  230.0552 8400310.0 102.0
//