MassBank Record: HB000131

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Amiloride; LC-ESI-ITFT; MS2; CE: 100%; R=15000; [M+H]+

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

ACCESSION: HB000131
RECORD_TITLE: Amiloride; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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 0.936 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 150.1277
MS$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$SPLASH: splash10-02t9-4900000000-6405d95a80898c28ea89
PK$ANNOTATION: 55.0289 C2H3N2+ 1 55.0291 -3.97
  60.0554 CH6N3+ 1 60.0556 -3.44
  61.979 CHClN+ 1 61.9792 -2.8
  63.9947 CH3ClN+ 1 63.9949 -2.6
  73.9792 C2HClN+ 1 73.9792 -0.57
  80.0241 C3H2N3+ 1 80.0243 -2.74
  86.0349 C2H4N3O+ 1 86.0349 -0.01
  88.9901 C2H2ClN2+ 1 88.9901 0.26
  100.9901 C3H2ClN2+ 1 100.9901 0.23
  108.0431 C4H4N4+ 1 108.043 0.04
  116.001 C3H3ClN3+ 2 116.001 0.1
  143.0119 C4H4ClN4+ 1 143.0119 0.27
  161.0225 C4H6ClN4O+ 1 161.0225 -0.03
  171.0069 C5H4ClN4O+ 1 171.0068 0.78
  189.0172 C5H6ClN4O2+ 1 189.0174 -0.7
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.0289 4924.7001953125 14.0
  60.0554 108871.0 314.0
  61.979 13083.2998046875 37.0
  63.9947 48897.30078125 141.0
  73.9792 7263.60009765625 20.0
  80.0241 2682.300048828125 7.0
  86.0349 1446.4000244140625 4.0
  88.9901 46151.30078125 133.0
  100.9901 40861.5 118.0
  108.0431 50597.19921875 146.0
  116.001 345584.0 999.0
  143.0119 17282.69921875 49.0
  161.0225 47063.3984375 136.0
  171.0069 10904.400390625 31.0
  189.0172 2446.300048828125 7.0
//