MassBank Record: HB000116

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Amiloride; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+

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

ACCESSION: HB000116
RECORD_TITLE: Amiloride; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (nominal)
AC$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 0.776 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 230.0553
MS$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$SPLASH: splash10-00di-3910000000-82132850f8cd79317344
PK$ANNOTATION: 60.0554 CH6N3+ 1 60.0556 -2.94
  86.0349 C2H4N3O+ 1 86.0349 0.11
  116.0011 C3H3ClN3+ 2 116.001 0.48
  143.012 C4H4ClN4+ 1 143.0119 0.66
  145.0275 C4H6ClN4+ 1 145.0276 -0.33
  161.0226 C4H6ClN4O+ 1 161.0225 0.58
  171.0069 C5H4ClN4O+ 1 171.0068 0.41
  188.0336 C5H7ClN5O+ 1 188.0334 1.51
  189.0175 C5H6ClN4O2+ 1 189.0174 0.49
  196.0017 C6H3ClN5O+ 1 196.0021 -1.7
  203.0334 C6H8ClN4O2+ 1 203.033 1.99
  213.0284 C6H6ClN6O+ 1 213.0286 -0.98
  230.0553 C6H9ClN7O+ 1 230.0552 0.59
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  60.0554 1146030.0 426.0
  86.0349 53939.69921875 20.0
  116.0011 38259.5 14.0
  143.012 30762.30078125 11.0
  145.0275 7785.60009765625 2.0
  161.0226 127644.0 47.0
  171.0069 2687320.0 999.0
  188.0336 18533.900390625 6.0
  189.0175 472562.0 175.0
  196.0017 4638.89990234375 1.0
  203.0334 9571.2998046875 3.0
  213.0284 14950.2001953125 5.0
  230.0553 462867.0 172.0
//