ACCESSION: MSBNK-HBM4EU-HB002021
RECORD_TITLE: Amiloride; LC-ESI-QFT; MS2; CE: 10%; 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$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10% (nominal)
AC$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$SPLASH: splash10-001i-2490000000-3c8964e4b03ea97ce685
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  52.0072 129594.3 1
  60.0564 39279386 252
  61.0404 711443 5
  86.0354 5021427.4 32
  100.9908 172480.5 1
  116.001 867392.7 6
  143.0118 117274.2 1
  145.0276 416853.8 3
  161.0225 1002913.1 6
  170.0226 183864.8 1
  171.0066 31818124.2 204
  188.0333 4051887.5 26
  189.0173 40754827 261
  213.0285 5634310 36
  230.0552 155949792 999
//