MassBank Record: HB000111

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Amiloride; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+

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

ACCESSION: HB000111
RECORD_TITLE: Amiloride; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2018.09.08
AUTHORS: Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2018
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-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H8ClN7O
CH$EXACT_MASS: 229.0479
CH$SMILES: C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N
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 2016-88-8
CH$LINK: CHEBI 2639
CH$LINK: CHEMSPIDER 15403
CH$LINK: INCHIKEY XSDQTOBWRPYKKA-UHFFFAOYSA-N
CH$LINK: KEGG D07447
CH$LINK: PUBCHEM CID:16231

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.837 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 230.055
MS$FOCUSED_ION: PRECURSOR_M/Z 230.0552
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-00di-3920000000-f2461c21c531feee7c4d
PK$ANNOTATION: 60.0554 CH6N3+ 1 60.0556 -4.4
  61.0394 CH5N2O+ 1 61.0396 -4.1
  86.0348 C2H4N3O+ 1 86.0349 -0.73
  116.001 C3H3ClN3+ 2 116.001 0.16
  143.0119 C4H4ClN4+ 1 143.0119 0.04
  145.0274 C4H6ClN4+ 1 145.0276 -1.01
  161.0224 C4H6ClN4O+ 1 161.0225 -0.33
  170.0228 C5H5ClN5+ 1 170.0228 0
  171.0067 C5H4ClN4O+ 1 171.0068 -0.49
  188.0334 C5H7ClN5O+ 1 188.0334 -0.03
  189.0173 C5H6ClN4O2+ 1 189.0174 -0.31
  196.0018 C6H3ClN5O+ 1 196.0021 -1.18
  203.0331 C6H8ClN4O2+ 1 203.033 0.18
  213.0285 C6H6ClN6O+ 1 213.0286 -0.43
  230.0551 C6H9ClN7O+ 1 230.0552 -0.42
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  60.0554 349996.0 452.0
  61.0394 1885.0999755859375 2.0
  86.0348 23033.400390625 29.0
  116.001 4280.2998046875 5.0
  143.0119 6526.89990234375 8.0
  145.0274 2586.199951171875 3.0
  161.0224 15141.5 19.0
  170.0228 1294.5999755859375 1.0
  171.0067 772466.0 999.0
  188.0334 8808.900390625 11.0
  189.0173 129485.0 167.0
  196.0018 1671.4000244140625 2.0
  203.0331 2911.5 3.0
  213.0285 7082.7001953125 9.0
  230.0551 298694.0 386.0
//